methyl 2-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 358978
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(C(=O)N2CCC(CC2)OCc2ccccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-25-20(24)22-12-6-5-9-18(22)19(23)21-13-10-17(11-14-21)26-15-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3
• InChIKey: CNRPUSUBRDFDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.986616
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9027294
• LogD (pH = 7.4): 1.9027294
• Log P: 1.9027294
• 摩尔折射率: 98.5585 cm^3
• 极化性: 38.465485 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5