1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 699429
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(F)ccc1C)CCc1ccccc1
• InChI: InChI=1S/C22H26FNO2/c1-16-7-9-19(23)15-20(16)22(26)24-13-11-18(12-14-24)21(25)10-8-17-5-3-2-4-6-17/h2-7,9,15,18,21,25H,8,10-14H2,1H3
• InChIKey: YYFVSAHGEDXUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-[1-(5-fluoro-2-methylbenzoyl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2234917
• LogD (pH = 7.4): 4.223492
• Log P: 4.223492
• 摩尔折射率: 102.3685 cm^3
• 极化性: 38.71614 Å^3
• 极化表面积: 40.54 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: 3.39
• LOG S: -4.69
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5