4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 403080
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2ccncc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H21ClN2O/c1-14-11-17(20)4-5-18(14)19(23)16-3-2-10-22(13-16)12-15-6-8-21-9-7-15/h4-9,11,16H,2-3,10,12-13H2,1H3
• InChIKey: CSOMEFJHBLTJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (4-chloro-2-methylphenyl)[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.556904
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.527125
• LogD (pH = 7.4): 3.2578356
• Log P: 3.7976935
• 摩尔折射率: 94.3348 cm^3
• 极化性: 36.391525 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.22
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4