3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 609326
• 分子式: C28H38ClN3O4
• 平均质量: 516.07202
• 单一同位素质量: 515.25508439
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCCO)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClN3O4/c1-35-26-15-21-9-13-32(19-23(21)16-27(26)36-2)25-10-12-31(17-20-3-6-24(29)7-4-20)18-22(25)5-8-28(34)30-11-14-33/h3-4,6-7,15-16,22,25,33H,5,8-14,17-19H2,1-2H3,(H,30,34)/t22-,25+/m0/s1
• InChIKey: CDXYGHKKYMDJJR-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.272707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3326008
• LogD (pH = 7.4): 1.2137908
• Log P: 2.769363
• 摩尔折射率: 144.0002 cm^3
• 极化性: 55.945675 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.48
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8