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

• ChemBase编号: 533231
• 分子式: C31H42ClN3O3
• 平均质量: 540.13648
• 单一同位素质量: 539.2914699
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)N2CCCCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H42ClN3O3/c1-37-29-18-24-12-17-35(22-26(24)19-30(29)38-2)28-13-16-33(20-23-6-9-27(32)10-7-23)21-25(28)8-11-31(36)34-14-4-3-5-15-34/h6-7,9-10,18-19,25,28H,3-5,8,11-17,20-22H2,1-2H3/t25-,28+/m0/s1
• InChIKey: FSFDEBZDPVDSMR-LBNVMWSVSA-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]-1-(piperidin-1-yl)propan-1-one
• 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]-1-(piperidin-1-yl)propan-1-one
• 别名: 2-{(3S*,4R*)-1-(4-chlorobenzyl)-3-[3-oxo-3-(1-piperidinyl)propyl]-4-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.431543
• LogD (pH = 7.4): 2.977935
• Log P: 4.5335073
• 摩尔折射率: 154.7466 cm^3
• 极化性: 60.117214 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.14
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6