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

• ChemBase编号: 700476
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(n(cnn1)CC)CN(C(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H34N6O2/c1-3-25-15-22-23-19(25)14-24(2)20(28)17-5-4-10-27(13-17)18-8-11-26(12-9-18)21(29)16-6-7-16/h15-18H,3-14H2,1-2H3
• InChIKey: AHZGIMWQLMFEIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9951613
• LogD (pH = 7.4): -2.7168224
• Log P: -0.60770434
• 摩尔折射率: 113.709 cm^3
• 极化性: 42.9525 Å^3
• 极化表面积: 74.57 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: 0
• Log P: 0.11
• LOG S: -3.54
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6