1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 393365
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(CC(C(=O)NCc2c(cc(cc2)OC)OC)CCC1=O)C1CCCCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-11-9-16(20(13-19)28-2)14-23-22(26)17-10-12-21(25)24(15-17)18-7-5-3-4-6-8-18/h9,11,13,17-18H,3-8,10,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: URXZXTWBRWKCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(2,4-dimethoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.393391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5369904
• LogD (pH = 7.4): 2.5369906
• Log P: 2.5369906
• 摩尔折射率: 107.7146 cm^3
• 极化性: 42.11004 Å^3
• 极化表面积: 67.87 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: 3.47
• LOG S: -3.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4