1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 777623
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CCN(C(=O)C3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-14-21-22-18(23)15-6-10-24(11-7-15)20(27)17-8-12-25(13-9-17)19(26)16-4-2-3-5-16/h14-17H,2-13H2,1H3
• InChIKey: OXENBGFGEMWGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(cyclopentylcarbonyl)-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3368752
• LogD (pH = 7.4): 0.33703676
• Log P: 0.33703882
• 摩尔折射率: 105.1626 cm^3
• 极化性: 39.588314 Å^3
• 极化表面积: 71.33 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: 0.89
• LOG S: -2.68
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3