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

• ChemBase编号: 381256
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-16-20(15-23-12-10-17(11-13-23)5-4-14-24-2)22-21(26-16)18-6-8-19(25-3)9-7-18/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: YOTJZPIQFLHQFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66476446
• LogD (pH = 7.4): 2.4374158
• Log P: 3.2376366
• 摩尔折射率: 114.0749 cm^3
• 极化性: 40.767097 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.45
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6