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

• ChemBase编号: 363889
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H19ClN2O2/c1-13-11-16(20)4-5-17(13)18(23)15-3-2-10-22(12-15)19(24)14-6-8-21-9-7-14/h4-9,11,15H,2-3,10,12H2,1H3
• InChIKey: JHQJMFYODHUOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.452343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1514251
• LogD (pH = 7.4): 3.1542528
• Log P: 3.154289
• 摩尔折射率: 94.6639 cm^3
• 极化性: 35.870914 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 3.14
• LOG S: -3.94
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3