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

• ChemBase编号: 338937
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1nc([nH]n1)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nnn[nH]1)C1CC1
• InChI: InChI=1S/C18H22N6O3/c25-17(19-11-16-20-22-23-21-16)13-2-1-3-15(10-13)27-14-6-8-24(9-7-14)18(26)12-4-5-12/h1-3,10,12,14H,4-9,11H2,(H,19,25)(H,20,21,22,23)
• InChIKey: UUSVDXLZTMOQGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.11306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2245715
• LogD (pH = 7.4): -1.6260719
• Log P: -0.023183009
• 摩尔折射率: 99.818 cm^3
• 极化性: 36.74981 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: -0.34
• LOG S: -2.92
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6