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

• ChemBase编号: 585366
• 分子式: C20H30ClN5O2
• 平均质量: 407.9375
• 单一同位素质量: 407.20880291
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)n(ncc1Cl)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C20H30ClN5O2/c1-23-18(17(21)13-22-23)20(28)25-11-6-16(7-12-25)26-10-4-5-15(14-26)19(27)24-8-2-3-9-24/h13,15-16H,2-12,14H2,1H3
• InChIKey: KYQHMQSDEGPMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(4-chloro-2-methylpyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(4-chloro-1-methyl-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): -2.8494215
• LogD (pH = 7.4): -1.5336103
• Log P: 0.52517533
• 摩尔折射率: 121.3511 cm^3
• 极化性: 41.87811 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: 0.72
• LOG S: -2.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3