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

• ChemBase编号: 380686
• 分子式: C30H30FN5O2
• 平均质量: 511.5899032
• 单一同位素质量: 511.23835345
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)CN2C(=O)CC(C2)c2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)CN1CC(CC1=O)c1ccccc1)nccc2
• InChI: InChI=1S/C30H30FN5O2/c31-24-10-8-21(9-11-24)17-27-33-26-7-4-14-32-30(26)36(27)25-12-15-34(16-13-25)29(38)20-35-19-23(18-28(35)37)22-5-2-1-3-6-22/h1-11,14,23,25H,12-13,15-20H2
• InChIKey: BOVXPIHRVNWAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.477034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8304121
• LogD (pH = 7.4): 2.8309424
• Log P: 2.8309493
• 摩尔折射率: 141.9243 cm^3
• 极化性: 54.90714 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 3.36
• LOG S: -5.49
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6