4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 376983
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CO)CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c24-14-19(25)23-11-8-18(9-12-23)27-17-6-4-15(5-7-17)20(26)22-13-16-3-1-2-10-21-16/h1-7,10,18,24H,8-9,11-14H2,(H,22,26)
• InChIKey: ZMXPUTCXRLWCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1-glycoloylpiperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.609766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10335392
• LogD (pH = 7.4): -0.08561562
• Log P: -0.08538409
• 摩尔折射率: 99.8543 cm^3
• 极化性: 38.387135 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 0.61
• LOG S: -1.11
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6