2-{[2-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]amino}acetic acid

• ChemBase编号: 641246
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccccc1NCC(=O)O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c22-15-21(16-6-2-1-3-7-16)10-12-24(13-11-21)20(27)17-8-4-5-9-18(17)23-14-19(25)26/h1-9,23H,10-14H2,(H,25,26)
• InChIKey: ZRBPINDGAYGMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]amino}acetic acid
• 别名: ({2-[(4-cyano-4-phenylpiperidin-1-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 4.040352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2211423
• LogD (pH = 7.4): -0.4420832
• Log P: 2.6928775
• 摩尔折射率: 103.1654 cm^3
• 极化性: 38.25942 Å^3
• 极化表面积: 93.43 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: 1.55
• LOG S: -3.44
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5