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

• ChemBase编号: 598109
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-20(12-15-6-2-1-3-7-15)17-9-5-11-24(14-17)22(27)18-13-16-8-4-10-19(16)23-21(18)26/h1-3,6-7,13,17H,4-5,8-12,14H2,(H,23,26)
• InChIKey: AWUATVROZMSACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1417265
• LogD (pH = 7.4): 2.1416233
• Log P: 2.1417284
• 摩尔折射率: 105.059 cm^3
• 极化性: 39.613094 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4