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

• ChemBase编号: 752797
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2cnccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C24H27N3O4/c1-16-20(26-24(31-16)19-9-4-10-21(29-2)23(19)30-3)15-27-12-6-8-18(14-27)22(28)17-7-5-11-25-13-17/h4-5,7,9-11,13,18H,6,8,12,14-15H2,1-3H3
• InChIKey: QRHQZKVDIOUJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0614375
• LogD (pH = 7.4): 2.455214
• Log P: 2.6125796
• 摩尔折射率: 127.8537 cm^3
• 极化性: 45.825954 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.64
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5