2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 335106
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c1(C(=O)C2CN(Cc3ncccc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccccn1)Cl
• InChI: InChI=1S/C19H21ClN2O2/c1-24-18-8-7-15(20)11-17(18)19(23)14-5-4-10-22(12-14)13-16-6-2-3-9-21-16/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3
• InChIKey: SFROUKACHZPBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (5-chloro-2-methoxyphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.862304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0364437
• LogD (pH = 7.4): 3.1379266
• Log P: 3.2080727
• 摩尔折射率: 95.2346 cm^3
• 极化性: 37.13931 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4