1-(1-aminocyclobutanecarbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 755193
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)C2(N)CCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)C1(N)CCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-12-11-13(19)3-4-14(12)25-18(16(23)24)7-9-21(10-8-18)15(22)17(20)5-2-6-17/h3-4,11H,2,5-10,20H2,1H3,(H,23,24)
• InChIKey: WVGMXISAIJIUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-aminocyclobutanecarbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-aminocyclobutanecarbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-aminocyclobutyl)carbonyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5287712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6203048
• LogD (pH = 7.4): -0.6470189
• Log P: -0.61856407
• 摩尔折射率: 88.8372 cm^3
• 极化性: 34.56613 Å^3
• 极化表面积: 92.86 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: 1.64
• LOG S: -3.15
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4