{1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 580271
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C24H33NO3/c1-4-28-23-14-20(10-11-22(23)27-3)16-25-13-7-12-24(17-25,18-26)15-21-9-6-5-8-19(21)2/h5-6,8-11,14,26H,4,7,12-13,15-18H2,1-3H3
• InChIKey: VCLODFQXSQDADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(3-ethoxy-4-methoxybenzyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5151511
• LogD (pH = 7.4): 3.2721546
• Log P: 4.360471
• 摩尔折射率: 114.7993 cm^3
• 极化性: 44.648945 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -2.9
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5