N-cyclopropyl-1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 327942
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)Nc3cn(nc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O2/c1-24-13-17(11-21-24)22-19(27)14-25-9-6-18(7-10-25)26-8-2-3-15(12-26)20(28)23-16-4-5-16/h11,13,15-16,18H,2-10,12,14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: QCDXJJATAOAHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.453426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9414032
• LogD (pH = 7.4): -2.947657
• Log P: -0.50791574
• 摩尔折射率: 120.8625 cm^3
• 极化性: 41.65397 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.18
• LOG S: -3.5
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6