3-[4-(benzyloxy)piperidine-1-carbonyl]-1-methylpiperidine

• ChemBase编号: 584438
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(C1CN(CCC1)C)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-11-5-8-17(14-20)19(22)21-12-9-18(10-13-21)23-15-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
• InChIKey: GIBSDESLMMUQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-1-methylpiperidine
• IUPAC传统名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-1-methylpiperidine
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4846871
• LogD (pH = 7.4): 0.07969814
• Log P: 1.7452563
• 摩尔折射率: 92.9197 cm^3
• 极化性: 36.235874 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4