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

• ChemBase编号: 795623
• 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)CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)C1CCN(CC1)C(=O)C1CC1)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-11-18-19-15(22)10-20(3)16(23)14-6-8-21(9-7-14)17(24)13-4-5-13/h11-14H,4-10H2,1-3H3
• InChIKey: NHYMDVOEXWYIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3739556
• LogD (pH = 7.4): -0.3738443
• Log P: -0.3738429
• 摩尔折射率: 92.8307 cm^3
• 极化性: 34.802 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.19
• LOG S: -2.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5