2-({2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 378485
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H21N3O3/c23-18(24)13-21-16-8-2-1-7-15(16)19(25)22-11-4-3-9-17(22)14-6-5-10-20-12-14/h1-2,5-8,10,12,17,21H,3-4,9,11,13H2,(H,23,24)
• InChIKey: IJYZMXRESDPFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: ({2-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7502725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70968664
• LogD (pH = 7.4): -0.8719845
• Log P: 1.3677598
• 摩尔折射率: 95.4761 cm^3
• 极化性: 35.67898 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.08
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5