(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol

• ChemBase编号: 437768
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: n1c(oc(c1CN1CCC(CC1)(CO)CCCc1ccccc1)C)c1sccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H30N2O2S/c1-19-21(25-23(28-19)22-10-6-16-29-22)17-26-14-12-24(18-27,13-15-26)11-5-9-20-7-3-2-4-8-20/h2-4,6-8,10,16,27H,5,9,11-15,17-18H2,1H3
• InChIKey: KPIMERHQITYLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• 别名: [1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.426151
• LogD (pH = 7.4): 4.117859
• Log P: 4.563657
• 摩尔折射率: 128.7675 cm^3
• 极化性: 46.37444 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.33
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 8