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

• ChemBase编号: 481602
• 分子式: C21H26FNO
• 平均质量: 327.4356432
• 单一同位素质量: 327.19984268
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C21H26FNO/c22-20-9-7-19(8-10-20)15-23-14-4-12-21(16-23,17-24)13-11-18-5-2-1-3-6-18/h1-3,5-10,24H,4,11-17H2
• InChIKey: MDQMBLZIWDVTHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5789626
• LogD (pH = 7.4): 3.3409905
• Log P: 4.3928547
• 摩尔折射率: 96.9005 cm^3
• 极化性: 37.490982 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.96
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6