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

• ChemBase编号: 560959
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c24-19-17(11-14-5-3-8-18(14)22-19)20(25)23-10-4-7-16(12-23)26-13-15-6-1-2-9-21-15/h1-2,6,9,11,16H,3-5,7-8,10,12-13H2,(H,22,24)
• InChIKey: NXPUKTOLTCHDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7474653
• LogD (pH = 7.4): 0.7553979
• Log P: 0.7556066
• 摩尔折射率: 98.7463 cm^3
• 极化性: 37.500366 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.0
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4