2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 827786
• 分子式: C16H19ClN6O3
• 平均质量: 378.81346
• 单一同位素质量: 378.12071618
• SMILES: c1(C(=O)NCc2nnn[nH]2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1nnn[nH]1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H19ClN6O3/c1-10(24)23-6-4-12(5-7-23)26-14-3-2-11(17)8-13(14)16(25)18-9-15-19-21-22-20-15/h2-3,8,12H,4-7,9H2,1H3,(H,18,25)(H,19,20,21,22)
• InChIKey: CLYUEVGRRFZGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-tetrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1130586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.400323
• LogD (pH = 7.4): -1.8018236
• Log P: -0.19893456
• 摩尔折射率: 97.2236 cm^3
• 极化性: 35.739758 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.31
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 5