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

• ChemBase编号: 743538
• 分子式: C17H21ClN6O3
• 平均质量: 392.84004
• 单一同位素质量: 392.13636624
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(c1nnn[nH]1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H21ClN6O3/c1-10(16-20-22-23-21-16)19-17(26)14-9-12(18)3-4-15(14)27-13-5-7-24(8-6-13)11(2)25/h3-4,9-10,13H,5-8H2,1-2H3,(H,19,26)(H,20,21,22,23)
• InChIKey: OOUIWVHFWDECEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8698637
• LogD (pH = 7.4): -1.2343137
• Log P: 0.36982968
• 摩尔折射率: 101.7175 cm^3
• 极化性: 37.562798 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: 0.76
• LOG S: -2.71
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 5