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

• ChemBase编号: 613807
• 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(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-19-18(14-22-23-19)21(28)25-12-7-17(8-13-25)26-11-5-6-16(15-26)20(27)24-9-3-4-10-24/h14,16-17H,2-13,15H2,1H3,(H,22,23)
• InChIKey: TXTCZAWZMGIONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.536358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.655914
• LogD (pH = 7.4): -1.3147984
• Log P: 0.70935947
• 摩尔折射率: 110.6712 cm^3
• 极化性: 41.765366 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.03
• LOG S: -2.9
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4