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

• ChemBase编号: 771809
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-13-18(22-21-15)20(27)24-11-6-17(7-12-24)25-10-4-5-16(14-25)19(26)23-8-2-3-9-23/h13,16-17H,2-12,14H2,1H3,(H,21,22)
• InChIKey: XXVJPBDANAUMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 10.043111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.45151
• LogD (pH = 7.4): -2.1532862
• Log P: -0.5727142
• 摩尔折射率: 105.9218 cm^3
• 极化性: 39.929977 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -0.12
• LOG S: -3.13
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3