N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 563047
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H23N7O2/c26-16(19-12-5-6-12)11-25-9-7-13(8-10-25)20-18(27)15-4-2-1-3-14(15)17-21-23-24-22-17/h1-4,12-13H,5-11H2,(H,19,26)(H,20,27)(H,21,22,23,24)
• InChIKey: NPMKJLVGWGPLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.123614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2612896
• LogD (pH = 7.4): -1.9940358
• Log P: -2.2257507
• 摩尔折射率: 112.8611 cm^3
• 极化性: 38.226784 Å^3
• 极化表面积: 115.9 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: 3
• Log P: -0.4
• LOG S: -2.86
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6