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

• ChemBase编号: 345523
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H36N2O4/c1-19-14-21(7-11-24(19)31-3)18-28-13-5-6-20(17-28)8-12-26(29)27-16-22-9-10-23(30-2)15-25(22)32-4/h7,9-11,14-15,20H,5-6,8,12-13,16-18H2,1-4H3,(H,27,29)
• InChIKey: GKKGXEYTZJAYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7641411
• LogD (pH = 7.4): 2.422365
• Log P: 3.8804913
• 摩尔折射率: 127.844 cm^3
• 极化性: 49.656445 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: 4.37
• LOG S: -4.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7