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

• ChemBase编号: 391422
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nccc(c1)C(=O)N)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c19-13-2-1-3-14(11-13)26-18(17(24)25)5-8-22(9-6-18)15-10-12(16(20)23)4-7-21-15/h1-4,7,10-11H,5-6,8-9H2,(H2,20,23)(H,24,25)
• InChIKey: LRMLPUMZKZWEBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2756972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26991007
• LogD (pH = 7.4): -1.5730605
• Log P: 0.44503808
• 摩尔折射率: 92.0466 cm^3
• 极化性: 34.294228 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: 1.55
• LOG S: -3.14
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5