6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 454771
• 分子式: C23H21ClN2O2
• 平均质量: 392.87804
• 单一同位素质量: 392.1291556
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H21ClN2O2/c1-15-12-19(24)7-8-20(15)22(27)18-5-3-11-26(14-18)23(28)17-6-9-21-16(13-17)4-2-10-25-21/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3
• InChIKey: DWJQOBKKKZUAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline
• 别名: (4-chloro-2-methylphenyl)[1-(6-quinolinylcarbonyl)-3-piperidinyl]methanone

理论计算性质

Provided by Chembridge

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.79

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.452343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.516346
• LogD (pH = 7.4): 4.529446
• Log P: 4.529616
• 摩尔折射率: 110.7421 cm^3
• 极化性: 43.373383 Å^3
• 极化表面积: 50.27 Å^2