1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 667449
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1CCC2)Oc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c20-14-5-1-2-7-16(14)26-19(18(24)25)8-10-23(11-9-19)17-13-4-3-6-15(13)21-12-22-17/h1-2,5,7,12H,3-4,6,8-11H2,(H,24,25)
• InChIKey: WGXMDMPCVOADEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4507315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0331383
• LogD (pH = 7.4): -0.16854216
• Log P: 1.194212
• 摩尔折射率: 94.2468 cm^3
• 极化性: 35.156864 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.65
• LOG S: -3.67
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4