3-[(3-hydroxypiperidin-1-yl)methyl]-N-(6-methoxypyridin-3-yl)benzamide

• ChemBase编号: 622179
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1cnc(cc1)OC)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cccc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C19H23N3O3/c1-25-18-8-7-16(11-20-18)21-19(24)15-5-2-4-14(10-15)12-22-9-3-6-17(23)13-22/h2,4-5,7-8,10-11,17,23H,3,6,9,12-13H2,1H3,(H,21,24)
• InChIKey: ILVYWJTULHEOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(6-methoxypyridin-3-yl)benzamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(6-methoxypyridin-3-yl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(6-methoxypyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.542334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30669436
• LogD (pH = 7.4): 1.4311728
• Log P: 2.0011036
• 摩尔折射率: 98.2575 cm^3
• 极化性: 37.02286 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.9
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5