2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 632052
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(CC(=O)N2CCC(c3nc(ncc3c3cc(ccc3)C)c3ccncc3)CC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)Cc1c(C)noc1C)c1ccncc1
• InChI: InChI=1S/C28H29N5O2/c1-18-5-4-6-23(15-18)25-17-30-28(22-7-11-29-12-8-22)31-27(25)21-9-13-33(14-10-21)26(34)16-24-19(2)32-35-20(24)3/h4-8,11-12,15,17,21H,9-10,13-14,16H2,1-3H3
• InChIKey: UXCFDPHRZSQWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.88296
• LogD (pH = 7.4): 3.8855903
• Log P: 3.885624
• 摩尔折射率: 146.648 cm^3
• 极化性: 53.115005 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -6.2
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5