1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 772125
• 分子式: C21H28FNO4
• 平均质量: 377.4497232
• 单一同位素质量: 377.2002366
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCC)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)C1(CCOCC1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H28FNO4/c1-2-8-20(19(25)26)9-3-12-23(15-20)18(24)21(10-13-27-14-11-21)16-4-6-17(22)7-5-16/h4-7H,2-3,8-15H2,1H3,(H,25,26)
• InChIKey: FBMUMNXNIYAMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.259769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.082461
• LogD (pH = 7.4): 0.35284173
• Log P: 3.3447595
• 摩尔折射率: 99.7533 cm^3
• 极化性: 38.611458 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.85
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5