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

• ChemBase编号: 404532
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-26-15-9-19(22-26)21(28)24-13-7-18(8-14-24)25-12-5-6-17(16-25)20(27)23-10-3-4-11-23/h9,15,17-18H,2-8,10-14,16H2,1H3
• InChIKey: CGJCMRHIZJOVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-ethyl-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): -2.6165981
• LogD (pH = 7.4): -1.2636794
• Log P: 0.7437878
• 摩尔折射率: 121.0454 cm^3
• 极化性: 41.76889 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4