1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 716218
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: c1(C(=O)N2CCC(n3c(nc4c3nccc4)CCc3ccccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C30H29N5O2/c1-21-27(28(33-37-21)23-11-6-3-7-12-23)30(36)34-19-16-24(17-20-34)35-26(15-14-22-9-4-2-5-10-22)32-25-13-8-18-31-29(25)35/h2-13,18,24H,14-17,19-20H2,1H3
• InChIKey: DBHJOCLSCUZCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-2-(2-phenylethyl)-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): 4.7389913
• LogD (pH = 7.4): 4.7399874
• Log P: 4.7400002
• 摩尔折射率: 143.1732 cm^3
• 极化性: 55.842503 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.69
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6