2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 452605
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H25N5O/c1-14-5-6-18-17(12-14)15(2)19(24-18)13-25-8-10-26(11-9-25)21-16(20(22)27)4-3-7-23-21/h3-7,12,24H,8-11,13H2,1-2H3,(H2,22,27)
• InChIKey: IOIKOXJYGKAUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.74272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95364004
• LogD (pH = 7.4): 2.5887394
• Log P: 2.9259136
• 摩尔折射率: 109.4307 cm^3
• 极化性: 41.743748 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 2.46
• LOG S: -3.95
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4