3-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 724548
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c(OC(C)C)ccc(c1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C26H36N2O4/c1-19(2)32-25-9-7-21(15-22(25)18-29)17-28-13-11-20(12-14-28)8-10-26(30)27-23-5-4-6-24(16-23)31-3/h4-7,9,15-16,19-20,29H,8,10-14,17-18H2,1-3H3,(H,27,30)
• InChIKey: OQEPLSOQSMZAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-(1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.732133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7113637
• LogD (pH = 7.4): 2.4127498
• Log P: 3.745916
• 摩尔折射率: 129.3457 cm^3
• 极化性: 49.661377 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 3.95
• LOG S: -4.99
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8