{1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 431098
• 分子式: C23H30FNO3
• 平均质量: 387.4876032
• 单一同位素质量: 387.22097205
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)(CO)Cc1ccccc1F
• InChI: InChI=1S/C23H30FNO3/c1-3-28-22-13-18(9-10-21(22)27-2)15-25-12-6-11-23(16-25,17-26)14-19-7-4-5-8-20(19)24/h4-5,7-10,13,26H,3,6,11-12,14-17H2,1-2H3
• InChIKey: JSJIGTCBKFBWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5659505
• LogD (pH = 7.4): 3.32452
• Log P: 3.9897513
• 摩尔折射率: 109.9745 cm^3
• 极化性: 42.520927 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: 3.97
• LOG S: -3.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5