1-(3-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 622011
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C29H30N6O2/c36-28(22-8-4-9-24(20-22)34-19-16-31-29(34)37)33-17-13-23(14-18-33)35-26(12-11-21-6-2-1-3-7-21)32-25-10-5-15-30-27(25)35/h1-10,15,20,23H,11-14,16-19H2,(H,31,37)
• InChIKey: FRSIWXSOPBJAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9621916
• LogD (pH = 7.4): 2.9631872
• Log P: 2.9631999
• 摩尔折射率: 141.4006 cm^3
• 极化性: 54.241676 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -7.8
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6