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

• ChemBase编号: 697023
• 分子式: C33H39ClFN3O3
• 平均质量: 580.1324632
• 单一同位素质量: 579.26639802
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCc2ccc(F)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1ccc(cc1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H39ClFN3O3/c1-40-31-17-25-12-15-38(22-27(25)18-32(31)41-2)30-13-14-37(20-24-4-3-5-28(34)16-24)21-26(30)8-11-33(39)36-19-23-6-9-29(35)10-7-23/h3-7,9-10,16-18,26,30H,8,11-15,19-22H2,1-2H3,(H,36,39)/t26-,30+/m0/s1
• InChIKey: QFXDTBGLSGNZTC-FREGXXQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2012156
• LogD (pH = 7.4): 3.762755
• Log P: 5.32664
• 摩尔折射率: 162.5369 cm^3
• 极化性: 62.724586 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 5.3
• LOG S: -6.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8