2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 482404
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(c(nc2c(c1)CCC2)c1cc(CO)ccc1)C(=O)N
• Canonical SMILES: OCc1cccc(c1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H16N2O2/c17-16(20)13-8-11-4-2-6-14(11)18-15(13)12-5-1-3-10(7-12)9-19/h1,3,5,7-8,19H,2,4,6,9H2,(H2,17,20)
• InChIKey: JFIDPBPQTWBIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.343525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7324618
• LogD (pH = 7.4): 1.7532691
• Log P: 1.7535411
• 摩尔折射率: 77.017 cm^3
• 极化性: 30.31437 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.36
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 3