1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one

• ChemBase编号: 466108
• 分子式: C29H29FN6O2
• 平均质量: 512.5779632
• 单一同位素质量: 512.23360242
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O)nccc2
• InChI: InChI=1S/C29H29FN6O2/c30-22-7-3-20(4-8-22)18-26-33-25-2-1-13-31-28(25)36(26)24-11-15-34(16-12-24)27(37)19-21-5-9-23(10-6-21)35-17-14-32-29(35)38/h1-10,13,24H,11-12,14-19H2,(H,32,38)
• InChIKey: LVVGNNOTTOTZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[2-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• 别名: 1-[4-(2-{4-[2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-2-oxoethyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6409614
• LogD (pH = 7.4): 2.6414917
• Log P: 2.6414986
• 摩尔折射率: 141.0674 cm^3
• 极化性: 54.19351 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6