3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 619388
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O2/c1-14-6-2-3-9-17(14)16-8-5-11-23(13-16)21(25)18-12-15-7-4-10-19(15)22-20(18)24/h2-3,6,9,12,16H,4-5,7-8,10-11,13H2,1H3,(H,22,24)
• InChIKey: NFCYGKISYOJXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6113074
• LogD (pH = 7.4): 2.6112041
• Log P: 2.6113093
• 摩尔折射率: 100.3079 cm^3
• 极化性: 37.621418 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2