2-(1H-pyrazol-1-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 535114
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cn3nccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cn1cccn1
• InChI: InChI=1S/C20H31N5O2/c26-19(16-25-12-4-8-21-25)22-13-6-18(7-14-22)24-11-3-5-17(15-24)20(27)23-9-1-2-10-23/h4,8,12,17-18H,1-3,5-7,9-11,13-16H2
• InChIKey: DSYUKDDOAOFASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(1H-pyrazol-1-ylacetyl)-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): -3.5606713
• LogD (pH = 7.4): -2.2662678
• Log P: -0.17847009
• 摩尔折射率: 115.4972 cm^3
• 极化性: 40.213566 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: 0.9
• LOG S: -2.69
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4