2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(6-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 362961
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: c1(C(=O)NCc2nc(ccc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cccc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24ClN3O3/c1-14-4-3-5-17(24-14)13-23-21(27)19-12-16(22)6-7-20(19)28-18-8-10-25(11-9-18)15(2)26/h3-7,12,18H,8-11,13H2,1-2H3,(H,23,27)
• InChIKey: UYITTZBLJLTGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[(6-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.551963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.380931
• LogD (pH = 7.4): 1.4660743
• Log P: 1.4672788
• 摩尔折射率: 107.5484 cm^3
• 极化性: 41.39975 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: 1.47
• LOG S: -5.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5