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

• ChemBase编号: 503363
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-20-11-10-19(21(14-20)29-2)15-24-22(26)12-9-17-6-5-13-25(16-17)23(27)18-7-3-4-8-18/h7,10-11,14,17H,3-6,8-9,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: GHGFCUOUZLDRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclopenten-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): 2.5464814
• LogD (pH = 7.4): 2.5464835
• Log P: 2.5464835
• 摩尔折射率: 113.4753 cm^3
• 极化性: 43.705627 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: 3.05
• LOG S: -4.82
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6