{1-[(2,3-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 766504
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H33NO3/c1-27-22-12-6-11-21(23(22)28-2)18-25-16-14-24(19-26,15-17-25)13-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-12,26H,7,10,13-19H2,1-2H3
• InChIKey: JPUGNQPXLOVXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,3-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,3-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-(2,3-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): 1.5675582
• LogD (pH = 7.4): 3.341574
• Log P: 4.223471
• 摩尔折射率: 114.3655 cm^3
• 极化性: 44.728912 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: -4.13
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7