methyl 4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 514025
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)CC1CCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O3/c1-23-18(22)11-5-10-17(21)19-16-9-6-12-20(14-16)13-15-7-3-2-4-8-15/h15-16H,2-14H2,1H3,(H,19,21)
• InChIKey: RXMCKXWMKBDFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(cyclohexylmethyl)-3-piperidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.888371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1257344
• LogD (pH = 7.4): 0.28791282
• Log P: 2.2072055
• 摩尔折射率: 90.6013 cm^3
• 极化性: 35.928097 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.34