2-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 392919
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(c2cc(OC)ccc2)CCCC1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-12-21-18(15(2)20(14)23)13-22-10-5-4-9-19(22)16-7-6-8-17(11-16)24-3/h6-8,11-12,19H,4-5,9-10,13H2,1-3H3,(H,21,23)
• InChIKey: JKBRPPBKQWYFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(3-methoxyphenyl)-1-piperidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.8374195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2867916
• LogD (pH = 7.4): 2.9723444
• Log P: 3.4056969
• 摩尔折射率: 98.3082 cm^3
• 极化性: 37.585873 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.31
• LOG S: -3.4
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4