4-(3-fluorophenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 603367
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-14-4-3-5-15(12-14)25-18(17(23)24)6-10-21(11-7-18)16(22)13-20-8-1-2-9-20/h3-5,12H,1-2,6-11,13H2,(H,23,24)
• InChIKey: PSTOWBYCCRRRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(pyrrolidin-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3252163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5146589
• LogD (pH = 7.4): -1.5811285
• Log P: -1.5151331
• 摩尔折射率: 89.5543 cm^3
• 极化性: 34.638386 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.17
• LOG S: -3.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5