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

• ChemBase编号: 775752
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H31N5O2/c1-15-18(22-14-21-15)20(27)25-12-6-17(7-13-25)23-10-4-16(5-11-23)19(26)24-8-2-3-9-24/h14,16-17H,2-13H2,1H3,(H,21,22)
• InChIKey: GVMLFOQDNMAYIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.932073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0585504
• LogD (pH = 7.4): -2.4535308
• Log P: -0.75778127
• 摩尔折射率: 105.3432 cm^3
• 极化性: 39.93941 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: 0.49
• LOG S: -2.34
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3