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

• ChemBase编号: 591427
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1c(ccn1C)NC(=O)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O2/c1-24-10-8-18(23-24)22-19(27)14-25-11-6-17(7-12-25)26-9-2-3-15(13-26)20(28)21-16-4-5-16/h8,10,15-17H,2-7,9,11-14H2,1H3,(H,21,28)(H,22,23,27)
• InChIKey: KUGGASOHYALYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.413656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3378258
• LogD (pH = 7.4): -2.3529918
• Log P: 0.07587487
• 摩尔折射率: 121.176 cm^3
• 极化性: 41.65451 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: 0.41
• LOG S: -2.38
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6