1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione

• ChemBase编号: 635144
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)CCC(=O)C)CC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C22H30N4O2/c1-16(27)8-9-21(28)25-13-10-18(11-14-25)26-20(15-17-5-2-3-6-17)24-19-7-4-12-23-22(19)26/h4,7,12,17-18H,2-3,5-6,8-11,13-15H2,1H3
• InChIKey: ACHYRXZCTCQGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione
• IUPAC传统名: 1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}pentane-1,4-dione
• 别名: 5-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 18.65117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0208182
• LogD (pH = 7.4): 2.0217464
• Log P: 2.021758
• 摩尔折射率: 107.4446 cm^3
• 极化性: 42.298286 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.14
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6