1-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 592846
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H33N5O2/c1-16-19(15-23(2)22-16)21(28)25-12-7-18(8-13-25)26-11-5-6-17(14-26)20(27)24-9-3-4-10-24/h15,17-18H,3-14H2,1-2H3
• InChIKey: PUQRWNRAOAZRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2325985
• LogD (pH = 7.4): -1.8910462
• Log P: 0.13249968
• 摩尔折射率: 121.2603 cm^3
• 极化性: 41.686417 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.63
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3