1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 587896
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-13-21-18(22-15)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: LFLYGVCEQPTVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.250548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.412947
• LogD (pH = 7.4): -2.0979998
• Log P: -0.17265396
• 摩尔折射率: 104.7889 cm^3
• 极化性: 39.94348 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: 0.63
• LOG S: -2.46
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3