{1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 403871
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: c1(CN2CCC(CCc3ccccc3)(CC2)CO)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(CO)CCc1ccccc1)OC
• InChI: InChI=1S/C23H31NO3/c1-26-21-8-9-22(27-2)20(16-21)17-24-14-12-23(18-25,13-15-24)11-10-19-6-4-3-5-7-19/h3-9,16,25H,10-15,17-18H2,1-2H3
• InChIKey: MAOWZXULTWKESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-(2,5-dimethoxybenzyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1327657
• LogD (pH = 7.4): 2.9068754
• Log P: 3.7789025
• 摩尔折射率: 109.7645 cm^3
• 极化性: 42.881676 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: 4.17
• LOG S: -3.16
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6