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

• ChemBase编号: 604027
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(Cc2c(cc(cc2)OC)OC)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1OC)OC)CCc1ccccc1
• InChI: InChI=1S/C23H31NO3/c1-26-21-10-9-20(22(15-21)27-2)16-24-14-6-12-23(17-24,18-25)13-11-19-7-4-3-5-8-19/h3-5,7-10,15,25H,6,11-14,16-18H2,1-2H3
• InChIKey: XWTIAWGJSMPMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-(2,4-dimethoxybenzyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2636693
• LogD (pH = 7.4): 3.0373983
• Log P: 3.93481
• 摩尔折射率: 109.6105 cm^3
• 极化性: 42.882603 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: -3.48
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6