2-[4-(7-chloro-4-methylquinolin-2-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 356949
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(c2nc3c(c(c2)C)ccc(c3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H20ClN5O/c1-13-11-18(24-17-12-14(21)4-5-15(13)17)25-7-9-26(10-8-25)20-16(19(22)27)3-2-6-23-20/h2-6,11-12H,7-10H2,1H3,(H2,22,27)
• InChIKey: OBAPBNOXJJPLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-chloro-4-methylquinolin-2-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(7-chloro-4-methylquinolin-2-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(7-chloro-4-methylquinolin-2-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3618116
• LogD (pH = 7.4): 3.9056208
• Log P: 3.916533
• 摩尔折射率: 108.351 cm^3
• 极化性: 41.008152 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.02
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3