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

• ChemBase编号: 772477
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C26H31N5O3/c32-26(19-5-7-20(8-6-19)29-14-17-33-18-15-29)30-12-9-21(10-13-30)31-24-22(3-1-11-27-24)28-25(31)23-4-2-16-34-23/h1,3,5-8,11,21,23H,2,4,9-10,12-18H2
• InChIKey: LTGKXSGBMTXJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(4-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)morpholine
• 别名: 3-{1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1970365
• LogD (pH = 7.4): 2.1970844
• Log P: 2.197085
• 摩尔折射率: 129.7372 cm^3
• 极化性: 49.795376 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.89
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4