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

• ChemBase编号: 628556
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H21ClN2O/c1-14-10-17(20)6-7-18(14)19(23)16-5-3-9-22(13-16)12-15-4-2-8-21-11-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: ZZMALWGNQHXQDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.55689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6175722
• LogD (pH = 7.4): 3.3227122
• Log P: 3.7976935
• 摩尔折射率: 94.3348 cm^3
• 极化性: 36.391785 Å^3
• 极化表面积: 33.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.21
• 极化表面积: 33.2 Å^2