3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 556366
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H27N3O3/c24-18-16(13-15-5-4-6-17(15)21-18)20(26)23-11-7-14(8-12-23)19(25)22-9-2-1-3-10-22/h13-14H,1-12H2,(H,21,24)
• InChIKey: NZGAGDXRGNDJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.963358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3126287
• LogD (pH = 7.4): 0.3125261
• Log P: 0.31263128
• 摩尔折射率: 100.6976 cm^3

Provided by Chembridge

• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.3