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

• ChemBase编号: 611725
• 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)COC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C26H36N2O4/c1-19-14-23(31-3)9-10-24(19)27-26(29)12-8-20-6-5-13-28(16-20)17-21-7-11-25(32-4)22(15-21)18-30-2/h7,9-11,14-15,20H,5-6,8,12-13,16-18H2,1-4H3,(H,27,29)
• InChIKey: WRXXGQSDVFDZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: 3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2981126
• LogD (pH = 7.4): 3.0417297
• Log P: 4.2070346
• 摩尔折射率: 129.8937 cm^3
• 极化性: 49.657116 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: 3.78
• LOG S: -5.05
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7