3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 713355
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H34N2O4/c1-29-21-12-11-20(22(15-21)30-2)16-25-23(27)13-10-18-7-6-14-26(17-18)24(28)19-8-4-3-5-9-19/h8,11-12,15,18H,3-7,9-10,13-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: PMZAAIYGDOJVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.326096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9910495
• LogD (pH = 7.4): 2.9910522
• Log P: 2.9910524
• 摩尔折射率: 118.0763 cm^3
• 极化性: 45.54541 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6