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

• ChemBase编号: 320701
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: c1(C(=O)NCc2nnn[nH]2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nnn[nH]1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N6O4/c1-28-14-4-5-16(15(10-14)18(26)20-11-17-21-23-24-22-17)29-13-6-8-25(9-7-13)19(27)12-2-3-12/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: NEPAPWUOEAWWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxy-N-(1H-tetrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1130595
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3822428
• LogD (pH = 7.4): -1.7837434
• Log P: -0.18085428
• 摩尔折射率: 106.2812 cm^3
• 极化性: 39.300232 Å^3
• 极化表面积: 122.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.47
• LOG S: -3.03
• 极化表面积: 122.33 Å^2
• 可自由旋转的化学键: 7