3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 831549
• 分子式: C30H41N5O
• 平均质量: 487.67944
• 单一同位素质量: 487.33111096
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2c[nH]c3c2cccc3)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H41N5O/c1-33-17-19-35(20-18-33)29-14-16-34(22-24-7-3-2-4-8-24)23-26(29)11-12-30(36)31-15-13-25-21-32-28-10-6-5-9-27(25)28/h2-10,21,26,29,32H,11-20,22-23H2,1H3,(H,31,36)/t26-,29+/m0/s1
• InChIKey: IEVCVSMBEMUVNB-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.780608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2521582
• LogD (pH = 7.4): 0.93521565
• Log P: 3.3654172
• 摩尔折射率: 148.5587 cm^3
• 极化性: 59.00203 Å^3
• 极化表面积: 54.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 54.61 Å^2
• 可自由旋转的化学键: 9