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

• ChemBase编号: 453731
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1nnn[nH]1)C)C1CC1
• InChI: InChI=1S/C19H24N6O3/c1-12(17-21-23-24-22-17)20-18(26)14-3-2-4-16(11-14)28-15-7-9-25(10-8-15)19(27)13-5-6-13/h2-4,11-13,15H,5-10H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: MGBPEJVADFJMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0460587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.69411206
• LogD (pH = 7.4): -1.058562
• Log P: 0.5455812
• 摩尔折射率: 104.3119 cm^3
• 极化性: 38.57932 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.32
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6