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

• ChemBase编号: 398756
• 分子式: C23H29F2NO3
• 平均质量: 405.4780664
• 单一同位素质量: 405.21155023
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H29F2NO3/c1-3-29-22-11-17(5-8-21(22)28-2)14-26-10-4-9-23(15-26,16-27)13-18-6-7-19(24)12-20(18)25/h5-8,11-12,27H,3-4,9-10,13-16H2,1-2H3
• InChIKey: NUSWWVMSBZVQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(3-ethoxy-4-methoxybenzyl)-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): 1.8229347
• LogD (pH = 7.4): 3.5610604
• Log P: 4.132453
• 摩尔折射率: 110.1909 cm^3
• 极化性: 42.20251 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: 4.11
• LOG S: -3.53
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5