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

• ChemBase编号: 456306
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C18H18ClN3O4/c19-12-3-5-13(6-4-12)26-18(17(24)25)7-10-22(11-8-18)16-14(15(20)23)2-1-9-21-16/h1-6,9H,7-8,10-11H2,(H2,20,23)(H,24,25)
• InChIKey: WAODNHIJMCJNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3739634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32261828
• LogD (pH = 7.4): -1.0369041
• Log P: 0.7957395
• 摩尔折射率: 96.635 cm^3
• 极化性: 36.466297 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: 2.48
• LOG S: -4.06
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5