1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 713873
• 分子式: C18H22FNO5
• 平均质量: 351.3693832
• 单一同位素质量: 351.14820103
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C18H22FNO5/c19-14-3-1-13(2-4-14)17(7-11-25-12-8-17)15(21)20-9-5-18(24,6-10-20)16(22)23/h1-4,24H,5-12H2,(H,22,23)
• InChIKey: HMBQRTXVEJEXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6182368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1829981
• LogD (pH = 7.4): -2.6418145
• Log P: 0.6947799
• 摩尔折射率: 87.6711 cm^3
• 极化性: 33.794476 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3