N-(2,4-dimethoxyphenyl)-3-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 859724
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O3/c1-4-19-5-7-21(8-6-19)18-27-15-13-20(14-16-27)9-12-25(28)26-23-11-10-22(29-2)17-24(23)30-3/h5-8,10-11,17,20H,4,9,12-16,18H2,1-3H3,(H,26,28)
• InChIKey: UHXQAWQESIFHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(4-ethylbenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.809541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3526529
• LogD (pH = 7.4): 2.7406867
• Log P: 4.6978726
• 摩尔折射率: 123.0046 cm^3
• 极化性: 47.137108 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6