1-(3-carbamoylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 559981
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c19-12-3-1-4-13(11-12)26-18(17(24)25)6-9-22(10-7-18)16-14(15(20)23)5-2-8-21-16/h1-5,8,11H,6-7,9-10H2,(H2,20,23)(H,24,25)
• InChIKey: XQHGNSBQVDTCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3772376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13715908
• LogD (pH = 7.4): -1.4975985
• Log P: 0.33565736
• 摩尔折射率: 92.0466 cm^3
• 极化性: 34.295673 Å^3
• 极化表面积: 105.75 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: 1.44
• LOG S: -3.05
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5