{3-[(4-fluorophenyl)methyl]-1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 373292
• 分子式: C23H30FNO2
• 平均质量: 371.4882032
• 单一同位素质量: 371.22605743
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)OC(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FNO2/c1-18(2)27-22-10-6-20(7-11-22)15-25-13-3-12-23(16-25,17-26)14-19-4-8-21(24)9-5-19/h4-11,18,26H,3,12-17H2,1-2H3
• InChIKey: ORIYRRGZGAWHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(4-isopropoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(4-isopropoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5573127
• LogD (pH = 7.4): 3.2702222
• Log P: 4.5639977
• 摩尔折射率: 107.9301 cm^3
• 极化性: 41.84192 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.13
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6