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

• ChemBase编号: 414102
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-22-12-8-18(21-22)20(27)24-13-6-17(7-14-24)25-11-4-5-16(15-25)19(26)23-9-2-3-10-23/h8,12,16-17H,2-7,9-11,13-15H2,1H3
• InChIKey: MXPGHYLCSUKTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-methyl-1H-pyrazol-3-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): -2.9734583
• LogD (pH = 7.4): -1.6206675
• Log P: 0.38697985
• 摩尔折射率: 116.2968 cm^3
• 极化性: 39.93191 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: -0.73
• LOG S: -2.61
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3