methyl 2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 740245
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)CCCC1)C(=O)OC
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1CCCCN1C(=O)OC
• InChI: InChI=1S/C20H32N4O3/c1-3-4-11-22-15-10-21-18(22)16-8-13-23(14-9-16)19(25)17-7-5-6-12-24(17)20(26)27-2/h10,15-17H,3-9,11-14H2,1-2H3
• InChIKey: VOUAEUPVAJJPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 18.988073
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.357509
• LogD (pH = 7.4): 2.008283
• Log P: 2.038942
• 摩尔折射率: 103.4324 cm^3
• 极化性: 40.045074 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6