2-hydroxy-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}benzamide

• ChemBase编号: 816923
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCCC2CN(Cc3cnccc3)CCC2)c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1O)NCCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c24-19-8-2-1-7-18(19)20(25)22-11-9-16-6-4-12-23(14-16)15-17-5-3-10-21-13-17/h1-3,5,7-8,10,13,16,24H,4,6,9,11-12,14-15H2,(H,22,25)
• InChIKey: OIIQSPASHJNYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}benzamide
• IUPAC传统名: 2-hydroxy-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}benzamide
• 别名: 2-hydroxy-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.082091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1689216
• LogD (pH = 7.4): 1.4861966
• Log P: 1.880808
• 摩尔折射率: 99.3398 cm^3
• 极化性: 37.988323 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.82
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6