methyl 4-{[(1-cycloheptyl-6-oxopiperidin-3-yl)formamido]methyl}benzoate

• ChemBase编号: 367224
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(CC(C(=O)NCc2ccc(C(=O)OC)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H30N2O4/c1-28-22(27)17-10-8-16(9-11-17)14-23-21(26)18-12-13-20(25)24(15-18)19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-15H2,1H3,(H,23,26)
• InChIKey: VDNSYVHUQJJLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-cycloheptyl-6-oxopiperidin-3-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[(1-cycloheptyl-6-oxopiperidin-3-yl)formamido]methyl}benzoate
• 别名: methyl 4-({[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.345744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.85581
• LogD (pH = 7.4): 2.8558102
• Log P: 2.8558102
• 摩尔折射率: 106.8135 cm^3
• 极化性: 41.496655 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5