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

• ChemBase编号: 413202
• 分子式: C23H30FNO2
• 平均质量: 371.4882032
• 单一同位素质量: 371.22605743
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H30FNO2/c1-27-21-10-9-20(22(24)16-21)17-25-14-12-23(18-26,13-15-25)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,26H,5,8,11-15,17-18H2,1H3
• InChIKey: SCXORPLYAPVXSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1965404
• LogD (pH = 7.4): 3.9383914
• Log P: 4.5238442
• 摩尔折射率: 108.1187 cm^3
• 极化性: 41.8429 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.13
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7