1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 719353
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl)NC1CC1
• InChI: InChI=1S/C24H33ClN4O/c1-16-20-3-2-4-21(25)23(20)27-22(16)15-28-11-9-19(10-12-28)29-13-7-17(8-14-29)24(30)26-18-5-6-18/h2-4,17-19,27H,5-15H2,1H3,(H,26,30)
• InChIKey: YHPKEURQPPTPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.452489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2909138
• LogD (pH = 7.4): 0.4924619
• Log P: 3.0330865
• 摩尔折射率: 123.1738 cm^3
• 极化性: 48.880566 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.22
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5