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

• ChemBase编号: 535601
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2ccc(cc2)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H34N2O3/c1-19-6-8-21(9-7-19)18-27-14-4-5-20(17-27)10-13-25(28)26-16-22-11-12-23(29-2)15-24(22)30-3/h6-9,11-12,15,20H,4-5,10,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: HKRVDOCVVKDHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78209484
• LogD (pH = 7.4): 2.316346
• Log P: 4.0381627
• 摩尔折射率: 121.3808 cm^3
• 极化性: 47.145756 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: 4.45
• LOG S: -4.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7