N-(2,4-dimethoxyphenyl)-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 848735
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)C(COc1ccccc1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(COc1ccccc1)C
• InChI: InChI=1S/C25H34N2O4/c1-19(18-31-21-7-5-4-6-8-21)27-15-13-20(14-16-27)9-12-25(28)26-23-11-10-22(29-2)17-24(23)30-3/h4-8,10-11,17,19-20H,9,12-16,18H2,1-3H3,(H,26,28)
• InChIKey: YREAPNGJRCHGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76368815
• LogD (pH = 7.4): 2.215596
• Log P: 4.076034
• 摩尔折射率: 123.7208 cm^3
• 极化性: 47.887623 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.59
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8