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

• ChemBase编号: 411441
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)F)OC)CCc1ccccc1
• InChI: InChI=1S/C22H26FNO3/c1-27-20-9-8-18(14-19(20)23)21(26)24-13-5-11-22(15-24,16-25)12-10-17-6-3-2-4-7-17/h2-4,6-9,14,25H,5,10-13,15-16H2,1H3
• InChIKey: ZDCGLSWMCDHOES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5917788
• LogD (pH = 7.4): 3.5917788
• Log P: 3.5917788
• 摩尔折射率: 103.6928 cm^3
• 极化性: 39.47934 Å^3
• 极化表面积: 49.77 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: 3.0
• LOG S: -4.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5