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

• ChemBase编号: 576494
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(cnnc1)c1ccc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H24N6O2/c26-18(22-15-3-4-15)11-24-9-7-16(8-10-24)23-19(27)14-1-5-17(6-2-14)25-12-20-21-13-25/h1-2,5-6,12-13,15-16H,3-4,7-11H2,(H,22,26)(H,23,27)
• InChIKey: NJKPFRIUUKQYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0300865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4530838
• LogD (pH = 7.4): -0.97044086
• Log P: -0.76263756
• 摩尔折射率: 113.6635 cm^3
• 极化性: 39.070618 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.06
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6