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

• ChemBase编号: 484596
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H33N3O4/c1-17-20(25-23(31-17)19-7-8-21(29-2)22(15-19)30-3)16-26-13-9-18(10-14-26)24(28)27-11-5-4-6-12-27/h7-8,15,18H,4-6,9-14,16H2,1-3H3
• InChIKey: QJRIOSLXMKIJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23616879
• LogD (pH = 7.4): 1.939521
• Log P: 2.4108813
• 摩尔折射率: 130.1051 cm^3
• 极化性: 46.7593 Å^3
• 极化表面积: 68.04 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: 1.55
• LOG S: -2.89
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4