N-[(5-chloro-1H-indol-2-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 433826
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cc(cc3)Cl)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H28ClN3O2/c23-18-7-8-20-17(10-18)11-19(25-20)12-24-22(28)16-6-9-21(27)26(14-16)13-15-4-2-1-3-5-15/h7-8,10-11,15-16,25H,1-6,9,12-14H2,(H,24,28)
• InChIKey: XQJYWVKUAZCGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.911923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3455849
• LogD (pH = 7.4): 3.345585
• Log P: 3.345585
• 摩尔折射率: 110.6868 cm^3
• 极化性: 44.129658 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5