3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 762145
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)CC2NC(=O)c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C29H29N5O2/c35-27(19-25-22-9-4-5-10-23(22)29(36)32-25)33-17-14-21(15-18-33)34-26(13-12-20-7-2-1-3-8-20)31-24-11-6-16-30-28(24)34/h1-11,16,21,25H,12-15,17-19H2,(H,32,36)
• InChIKey: NZLCIQLSBMYQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-oxo-2-{4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-(2-oxo-2-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}ethyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0845335
• LogD (pH = 7.4): 3.0855289
• Log P: 3.0855417
• 摩尔折射率: 137.545 cm^3
• 极化性: 53.117603 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.63
• LOG S: -6.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6