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

• ChemBase编号: 722924
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCn1ccnc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25ClN4O3/c1-14-22-7-11-24(14)12-8-23-20(27)18-13-16(21)3-4-19(18)28-17-5-9-25(10-6-17)15(2)26/h3-4,7,11,13,17H,5-6,8-10,12H2,1-2H3,(H,23,27)
• InChIKey: BMEMQTMDEOTYBV-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-methyl-1H-imidazol-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.683088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23407051
• LogD (pH = 7.4): 0.5362552
• Log P: 0.7776277
• 摩尔折射率: 107.4046 cm^3
• 极化性: 40.983116 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.73
• LOG S: -4.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6