1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 490302
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCCC2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H35N3O3/c1-17-18(2)23(30-4)9-8-21(17)24-26-22(19(3)31-24)16-27-14-10-20(11-15-27)25(29)28-12-6-5-7-13-28/h8-9,20H,5-7,10-16H2,1-4H3
• InChIKey: WBKJTUMSTAJTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3903469
• LogD (pH = 7.4): 3.1025352
• Log P: 3.5953953
• 摩尔折射率: 133.7243 cm^3
• 极化性: 47.76544 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4