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

• ChemBase编号: 778363
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H38N2O4/c1-24(2)16-19(11-14-30-24)17-26-12-9-18(10-13-26)5-8-23(27)25-21-7-6-20(28-3)15-22(21)29-4/h6-7,15,18-19H,5,8-14,16-17H2,1-4H3,(H,25,27)
• InChIKey: FVKIKTSHLXUKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35017544
• LogD (pH = 7.4): 0.25028202
• Log P: 3.1343482
• 摩尔折射率: 121.1003 cm^3
• 极化性: 46.78706 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6