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

• ChemBase编号: 390229
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1(c(nnc1)CCNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1nncn1C
• InChI: InChI=1S/C20H32N6O2/c1-24-14-22-23-18(24)6-9-21-19(27)16-3-2-10-26(13-16)17-7-11-25(12-8-17)20(28)15-4-5-15/h14-17H,2-13H2,1H3,(H,21,27)
• InChIKey: QHAIHOSNCQNKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3403325
• LogD (pH = 7.4): -3.067052
• Log P: -0.95117563
• 摩尔折射率: 108.7631 cm^3
• 极化性: 41.117725 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.56
• LOG S: -2.86
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6