2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

• ChemBase编号: 413343
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)(CN1CCCC1)c1ccc(cn1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18-14-19(24-28-18)21(27)26-12-8-22(9-13-26,16-25-10-4-5-11-25)20-7-6-17(2)15-23-20/h6-7,14-15H,3-5,8-13,16H2,1-2H3
• InChIKey: CEXSDQXAJVDBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• IUPAC传统名: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• 别名: 2-[1-[(5-ethylisoxazol-3-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45907643
• LogD (pH = 7.4): 1.0333787
• Log P: 2.830326
• 摩尔折射率: 110.489 cm^3
• 极化性: 41.70508 Å^3
• 极化表面积: 62.47 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: 1.31
• LOG S: -3.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5