1-(1-carbamoylcyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 430430
• 分子式: C17H19FN2O5
• 平均质量: 350.3415632
• 单一同位素质量: 350.12779994
• SMILES: C1(C(=O)N2CCC(C(=O)O)(Oc3c(F)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(CC1)C(=O)N)Oc1ccccc1F
• InChI: InChI=1S/C17H19FN2O5/c18-11-3-1-2-4-12(11)25-17(15(23)24)7-9-20(10-8-17)14(22)16(5-6-16)13(19)21/h1-4H,5-10H2,(H2,19,21)(H,23,24)
• InChIKey: FAWICOVBOPQHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carbamoylcyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-carbamoylcyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.601234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2554996
• LogD (pH = 7.4): -2.7039406
• Log P: 0.63866794
• 摩尔折射率: 84.0239 cm^3
• 极化性: 32.58965 Å^3
• 极化表面积: 109.93 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.0
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5