2-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 607683
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2c3c(nccc3)c(cc2)C)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H23N5O/c1-15-6-7-16(17-4-2-8-23-19(15)17)14-25-10-12-26(13-11-25)21-18(20(22)27)5-3-9-24-21/h2-9H,10-14H2,1H3,(H2,22,27)
• InChIKey: LFSKXZIBBIZDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 75.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.742962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1944413
• LogD (pH = 7.4): 1.9516971
• Log P: 2.5513837
• 摩尔折射率: 107.3468 cm^3
• 极化性: 41.394188 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4