2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 324825
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: c1(C(=O)NCc2ncccc2C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ncccc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24ClN3O3/c1-14-4-3-9-23-19(14)13-24-21(27)18-12-16(22)5-6-20(18)28-17-7-10-25(11-8-17)15(2)26/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: ZODSFBCLJVLGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[(3-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.559982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7914193
• LogD (pH = 7.4): 1.8485465
• Log P: 1.8493301
• 摩尔折射率: 107.9981 cm^3
• 极化性: 41.39972 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: 1.42
• LOG S: -4.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5