benzyl 4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate

• ChemBase编号: 790276
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)OCc2ccccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)OCc1ccccc1
• InChI: InChI=1S/C20H30N2O4/c1-19(2)15-22(18(23)26-14-17-6-4-3-5-7-17)9-8-20(19,24)16-21-10-12-25-13-11-21/h3-7,24H,8-16H2,1-2H3
• InChIKey: QZNFHIGQPLVZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
• 别名: benzyl 4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.927922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47257596
• LogD (pH = 7.4): 1.250874
• Log P: 1.7744756
• 摩尔折射率: 99.9623 cm^3
• 极化性: 39.394028 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.79
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5