6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 14551
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: C1(C(CC=CC1)C(=O)O)C(=O)NCc1cccnc1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C14H16N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-4,7-8,11-12H,5-6,9H2,(H,16,17)(H,18,19)
• InChIKey: IUKSCBDWSLKGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 6-[(pyridin-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• 别名: 6-[(Pyridin-3-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid

登记号

• MDL号: MFCD03388004
• PubChem SID: 160977858
• PubChem CID: 3148336

理论计算性质

• Acid pKa: 3.9493158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75662804
• LogD (pH = 7.4): -2.3900044
• Log P: -0.18305406
• 摩尔折射率: 70.377 cm^3
• 极化性: 26.774252 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false