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

• ChemBase编号: 425624
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ncccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C24H29N3O4/c1-17-21(26-24(31-17)20-10-6-11-22(28-2)23(20)29-3)15-27-13-7-9-19(14-27)30-16-18-8-4-5-12-25-18/h4-6,8,10-12,19H,7,9,13-16H2,1-3H3
• InChIKey: PRPFKWNVAIGWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9675418
• LogD (pH = 7.4): 2.5596957
• Log P: 2.8538566
• 摩尔折射率: 128.1538 cm^3
• 极化性: 46.459568 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.7
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6