1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 326707
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-23-22(25)19-10-6-7-13-24(19)15-18-11-12-20(21(14-18)26-2)27-16-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,19H,6-7,10,13,15-16H2,1-2H3,(H,23,25)
• InChIKey: RZMSZTRWRYDVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-[4-(benzyloxy)-3-methoxybenzyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2772455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7015828
• LogD (pH = 7.4): 3.1133158
• Log P: 3.2808123
• 摩尔折射率: 106.8305 cm^3
• 极化性: 41.692234 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7