1-[(1-methyl-1H-indol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 465274
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CC1)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccc2c(c1)ccn2C)N1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-23-12-7-18-15-17(5-6-19(18)23)16-24-13-8-21(9-14-24,20(22)26)25-10-3-2-4-11-25/h5-7,12,15H,2-4,8-11,13-14,16H2,1H3,(H2,22,26)
• InChIKey: INHCILPZMOYHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-indol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-methylindol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1-methyl-1H-indol-5-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.315647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5696316
• LogD (pH = 7.4): 0.08990115
• Log P: 2.0134408
• 摩尔折射率: 106.1236 cm^3
• 极化性: 42.226635 Å^3
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.86
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4