3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 542023
• 分子式: C29H39FN4O
• 平均质量: 478.6445632
• 单一同位素质量: 478.31079011
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2ccccc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C29H39FN4O/c30-26-9-11-27(12-10-26)32-18-20-34(21-19-32)29(35)13-8-25-23-31(22-24-6-2-1-3-7-24)17-14-28(25)33-15-4-5-16-33/h1-3,6-7,9-12,25,28H,4-5,8,13-23H2/t25-,28+/m0/s1
• InChIKey: OBCHDCSAEDKJAZ-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-benzyl-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2594178
• LogD (pH = 7.4): 0.9562875
• Log P: 3.9168165
• 摩尔折射率: 141.2572 cm^3
• 极化性: 54.095158 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.68
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7