methyl 4-[(1-cycloheptylpiperidin-3-yl)carbamoyl]butanoate

• ChemBase编号: 354270
• 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)C1CCCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H32N2O3/c1-23-18(22)12-6-11-17(21)19-15-8-7-13-20(14-15)16-9-4-2-3-5-10-16/h15-16H,2-14H2,1H3,(H,19,21)
• InChIKey: AQNIQUNHXWGDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.88838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0583811
• LogD (pH = 7.4): 0.19457692
• Log P: 2.3367615
• 摩尔折射率: 90.4715 cm^3
• 极化性: 35.928097 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6