3-[(3-hydroxypiperidin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide

• ChemBase编号: 640193
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1cc(OC)ccc1)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-19-9-3-7-17(12-19)21-20(24)16-6-2-5-15(11-16)13-22-10-4-8-18(23)14-22/h2-3,5-7,9,11-12,18,23H,4,8,10,13-14H2,1H3,(H,21,24)
• InChIKey: PCUKWGXYHUQGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.800611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31646088
• LogD (pH = 7.4): 2.054228
• Log P: 2.6243186
• 摩尔折射率: 100.1009 cm^3
• 极化性: 37.914932 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5