methyl 1-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 657001
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O4/c1-26-18(23)17-8-12-21(13-9-17)15-20(25)10-5-11-22(19(20)24)14-16-6-3-2-4-7-16/h16-17,25H,2-15H2,1H3
• InChIKey: WPDBITWJMXJCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.443655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2941481
• LogD (pH = 7.4): 0.44122082
• Log P: 1.6454599
• 摩尔折射率: 100.1276 cm^3
• 极化性: 39.51783 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.86
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5