2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 712016
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-4-8-18(22-15)14-23-11-5-7-17(13-23)21(24)16-9-10-19(25-2)20(12-16)26-3/h4,6,8-10,12,17H,5,7,11,13-14H2,1-3H3
• InChIKey: KYFJLLREEHNWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (3,4-dimethoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.539621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0585612
• LogD (pH = 7.4): 2.4291186
• Log P: 2.5777268
• 摩尔折射率: 101.4845 cm^3
• 极化性: 39.56231 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.53
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4