2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 394755
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)NCc2ncccc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccccn1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14(25)24-10-7-17(8-11-24)27-19-6-5-15(21)12-18(19)20(26)23-13-16-4-2-3-9-22-16/h2-6,9,12,17H,7-8,10-11,13H2,1H3,(H,23,26)
• InChIKey: HOQBZJRTCVHUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.545512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3179388
• LogD (pH = 7.4): 1.3356771
• Log P: 1.3359087
• 摩尔折射率: 102.9569 cm^3
• 极化性: 39.63926 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.99
• LOG S: -2.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5