1-(1-aminocyclobutanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 837825
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C2(N)CCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(N)CCC1)Oc1cc(C)ccc1F
• InChI: InChI=1S/C18H23FN2O4/c1-12-3-4-13(19)14(11-12)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: ZKZZKXNRDDOSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-aminocyclobutanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-aminocyclobutanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-aminocyclobutyl)carbonyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5304797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6203165
• LogD (pH = 7.4): -0.64701587
• Log P: -0.61856556
• 摩尔折射率: 88.8372 cm^3
• 极化性: 34.565403 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: 1.51
• LOG S: -3.04
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4