1-{1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 589500
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: N1(Cc2cc(c(cc2)OC)F)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1ccc(cc1F)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H26FNO2/c1-25-21-8-7-17(13-19(21)22)15-23-11-9-18(10-12-23)20(24)14-16-5-3-2-4-6-16/h2-8,13,18,20,24H,9-12,14-15H2,1H3
• InChIKey: KTJASMJHHRHSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-[1-(3-fluoro-4-methoxybenzyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4261268
• LogD (pH = 7.4): 3.1675286
• Log P: 3.751235
• 摩尔折射率: 98.8604 cm^3
• 极化性: 38.156857 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.59
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6