3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 333799
• 分子式: C33H39F3N4O3
• 平均质量: 596.6829696
• 单一同位素质量: 596.29742579
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)NCc2ccc(C(F)(F)F)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C33H39F3N4O3/c1-42-30-16-25-11-15-40(22-27(25)17-31(30)43-2)29-12-14-39(20-24-4-3-13-37-18-24)21-26(29)7-10-32(41)38-19-23-5-8-28(9-6-23)33(34,35)36/h3-6,8-9,13,16-18,26,29H,7,10-12,14-15,19-22H2,1-2H3,(H,38,41)/t26-,29+/m0/s1
• InChIKey: HUCUYWMDYAIVRC-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-(3-pyridinylmethyl)-3-piperidinyl]-N-[4-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.11132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.032715254
• LogD (pH = 7.4): 2.630371
• Log P: 4.2400694
• 摩尔折射率: 161.3325 cm^3
• 极化性: 61.25796 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.5
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8