{1-[(3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 320633
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H33NO3/c1-27-22-11-10-21(17-23(22)28-2)18-25-15-13-24(19-26,14-16-25)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,26H,6,9,12-16,18-19H2,1-2H3
• InChIKey: DWVOHQHTILMXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-(3,4-dimethoxybenzyl)-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.454582
• LogD (pH = 7.4): 3.2221684
• Log P: 4.223471
• 摩尔折射率: 114.3655 cm^3
• 极化性: 44.728672 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -3.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7