[4-(2-phenoxyethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 473617
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)(CO)CCOc1ccccc1)OC)OC
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H33NO5/c1-27-21-15-19(16-22(28-2)23(21)29-3)17-25-12-9-24(18-26,10-13-25)11-14-30-20-7-5-4-6-8-20/h4-8,15-16,26H,9-14,17-18H2,1-3H3
• InChIKey: BXMCRATWRLNTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenoxyethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenoxyethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [4-(2-phenoxyethyl)-1-(3,4,5-trimethoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48826283
• LogD (pH = 7.4): 2.2506094
• Log P: 2.9403317
• 摩尔折射率: 117.7203 cm^3
• 极化性: 46.142944 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.43
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 7