[1-(3-fluoropyridin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 864050
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(c2ncccc2F)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C19H23FN2O/c20-17-7-4-12-21-18(17)22-13-10-19(15-23,11-14-22)9-8-16-5-2-1-3-6-16/h1-7,12,23H,8-11,13-15H2
• InChIKey: ZSIUAODGWMIGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluoropyridin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-fluoropyridin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(3-fluoropyridin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.763261
• LogD (pH = 7.4): 3.7801592
• Log P: 3.7803793
• 摩尔折射率: 91.097 cm^3
• 极化性: 34.36161 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.59
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5