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

• ChemBase编号: 489973
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C20H33N3O4/c1-27-20(26)16-7-10-22(11-8-16)18(24)13-17-19(25)21-9-12-23(17)14-15-5-3-2-4-6-15/h15-17H,2-14H2,1H3,(H,21,25)
• InChIKey: RYFYYCWKLGMUCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3605338
• LogD (pH = 7.4): 0.34272802
• Log P: 0.8140111
• 摩尔折射率: 101.8635 cm^3
• 极化性: 40.123085 Å^3
• 极化表面积: 78.95 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: 1.94
• LOG S: -1.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5