2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 737826
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCN1CCCCC1=O)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28ClN3O4/c1-15(26)24-11-7-17(8-12-24)29-19-6-5-16(22)14-18(19)21(28)23-9-13-25-10-3-2-4-20(25)27/h5-6,14,17H,2-4,7-13H2,1H3,(H,23,28)
• InChIKey: PVHBZRXQWFTHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(2-oxo-1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.6870985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66474634
• LogD (pH = 7.4): 0.66474634
• Log P: 0.6647465
• 摩尔折射率: 110.81 cm^3
• 极化性: 42.51729 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.04
• LOG S: -3.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6