3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 348363
• 分子式: C34H40ClFN4O
• 平均质量: 575.1590032
• 单一同位素质量: 574.28746782
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(F)cccc4)CC3)CCN(C2)Cc2c(Cl)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C34H40ClFN4O/c35-30-10-4-3-9-28(30)23-37-17-16-32(38-19-21-39(22-20-38)33-12-6-5-11-31(33)36)29(24-37)13-14-34(41)40-18-15-26-7-1-2-8-27(26)25-40/h1-12,29,32H,13-25H2/t29-,32+/m0/s1
• InChIKey: JEFQYKRYONJLAD-BHDXBOSCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-(3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1105049
• LogD (pH = 7.4): 4.5923195
• Log P: 5.8794255
• 摩尔折射率: 166.4432 cm^3
• 极化性: 63.707516 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.07
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7