1-(7-chloro-2-methylquinoline-4-carbonyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 419162
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)Cl)C(=O)O
• InChI: InChI=1S/C19H21ClN2O3/c1-3-19(18(24)25)7-4-8-22(11-19)17(23)15-9-12(2)21-16-10-13(20)5-6-14(15)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)
• InChIKey: IYKGKHUNTBYYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2-methylquinoline-4-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(7-chloro-2-methylquinoline-4-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(7-chloro-2-methylquinolin-4-yl)carbonyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.155645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0051055
• LogD (pH = 7.4): 0.3123889
• Log P: 3.2026021
• 摩尔折射率: 95.5773 cm^3
• 极化性: 37.931717 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3