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

• ChemBase编号: 496963
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c24-19-17(12-16-7-4-8-18(16)21-19)20(25)23-11-5-6-15(14-23)13-22-9-2-1-3-10-22/h12,15H,1-11,13-14H2,(H,21,24)
• InChIKey: FWPRCQVXGJWCGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2863224
• LogD (pH = 7.4): -1.1057378
• Log P: 0.9272824
• 摩尔折射率: 100.8704 cm^3
• 极化性: 38.110912 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.41
• LOG S: -2.91
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3