(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 638541
• 分子式: C23H30FNO3
• 平均质量: 387.4876032
• 单一同位素质量: 387.22097205
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FNO3/c1-2-28-22-9-6-19(12-20(22)15-26)14-25-11-3-10-23(16-25,17-27)13-18-4-7-21(24)8-5-18/h4-9,12,26-27H,2-3,10-11,13-17H2,1H3
• InChIKey: NGVCMRWVDGQAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• 别名: (2-ethoxy-5-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.52426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5068206
• LogD (pH = 7.4): 2.258503
• Log P: 3.3800728
• 摩尔折射率: 110.3272 cm^3
• 极化性: 42.455524 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.19
• LOG S: -3.5
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6