1-(azepane-4-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 711172
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)C2CCNCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)C1CCNCCC1)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-14-13-16(21)4-5-17(14)27-20(19(25)26)7-11-23(12-8-20)18(24)15-3-2-9-22-10-6-15/h4-5,13,15,22H,2-3,6-12H2,1H3,(H,25,26)
• InChIKey: UBYNQRPTTXEPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepane-4-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(azepane-4-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(azepan-4-ylcarbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5225878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4955793
• LogD (pH = 7.4): -0.49218428
• Log P: -0.49205366
• 摩尔折射率: 98.6581 cm^3
• 极化性: 38.22425 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.19
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4