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

• ChemBase编号: 857010
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C25H30N2O4/c1-18-22(26-25(31-18)20-9-10-23(28-2)24(15-20)29-3)16-27-13-11-21(12-14-27)30-17-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-17H2,1-3H3
• InChIKey: CFDALXKGANEQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3021541
• LogD (pH = 7.4): 3.0213015
• Log P: 3.532654
• 摩尔折射率: 131.0537 cm^3
• 极化性: 47.35282 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.03
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6