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

• ChemBase编号: 350370
• 分子式: C23H30FNO4
• 平均质量: 403.4870032
• 单一同位素质量: 403.21588667
• SMILES: c1(c(c(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)ccc1OC)OC)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1OC)OC)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FNO4/c1-27-20-10-7-18(21(28-2)22(20)29-3)14-25-12-4-11-23(15-25,16-26)13-17-5-8-19(24)9-6-17/h5-10,26H,4,11-16H2,1-3H3
• InChIKey: WZHHYVUZZVLARD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0682755
• LogD (pH = 7.4): 2.8243585
• Log P: 3.475272
• 摩尔折射率: 111.6891 cm^3
• 极化性: 43.20771 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.01
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5