1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2,2-diphenylethan-1-one

• ChemBase编号: 733803
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C29H30N4O2/c34-29(26(21-9-3-1-4-10-21)22-11-5-2-6-12-22)32-18-15-23(16-19-32)33-27-24(13-7-17-30-27)31-28(33)25-14-8-20-35-25/h1-7,9-13,17,23,25-26H,8,14-16,18-20H2
• InChIKey: QVRAMFJBACESDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2,2-diphenylethan-1-one
• IUPAC传统名: 1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2,2-diphenylethanone
• 别名: 3-[1-(diphenylacetyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9644501
• LogD (pH = 7.4): 3.9644966
• Log P: 3.964497
• 摩尔折射率: 134.955 cm^3
• 极化性: 52.985474 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -5.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5