1-cyclopropanecarbonyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 404202
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H27N5O2/c1-11(2)22-10-18-20-15(22)12(3)19-16(23)13-6-8-21(9-7-13)17(24)14-4-5-14/h10-14H,4-9H2,1-3H3,(H,19,23)
• InChIKey: IHYJSGOFEQNLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.072006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02886128
• LogD (pH = 7.4): -0.028756864
• Log P: -0.028754704
• 摩尔折射率: 92.4279 cm^3
• 极化性: 34.801815 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5