1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 405642
• 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)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-26-19(7-10-22-26)21(28)24-14-8-18(9-15-24)25-13-5-6-17(16-25)20(27)23-11-3-4-12-23/h7,10,17-18H,2-6,8-9,11-16H2,1H3
• InChIKey: BNNHNVCTHQPYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-ethyl-1H-pyrazol-5-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): -3.1015418
• LogD (pH = 7.4): -1.799543
• Log P: 0.2779386
• 摩尔折射率: 121.2949 cm^3
• 极化性: 41.76643 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