1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 741353
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H30N6O2/c1-13-21-17(23-22-13)11-20-18(26)15-3-2-8-25(12-15)16-6-9-24(10-7-16)19(27)14-4-5-14/h14-16H,2-12H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: RLIGFBFSPUTAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.866003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.497128
• LogD (pH = 7.4): -2.0575693
• Log P: -0.87430584
• 摩尔折射率: 103.4819 cm^3
• 极化性: 39.27443 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.74
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5