{3-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 383411
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(c2c1cccc2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O/c1-25-14-19(21-5-2-3-6-22(21)25)15-26-12-4-11-23(16-26,17-27)13-18-7-9-20(24)10-8-18/h2-3,5-10,14,27H,4,11-13,15-17H2,1H3
• InChIKey: GGFLDVUSYRHABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9084233
• LogD (pH = 7.4): 2.2565937
• Log P: 4.270724
• 摩尔折射率: 108.2827 cm^3
• 极化性: 42.62816 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.43
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5