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

• ChemBase编号: 497157
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(noc1C)C1CCN(Cc2sc(nc2)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-21-18(22-25-13)14-6-8-23(9-7-14)12-17-11-20-19(26-17)15-4-3-5-16(10-15)24-2/h3-5,10-11,14H,6-9,12H2,1-2H3
• InChIKey: VKQDDFPVNRDCCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8442309
• LogD (pH = 7.4): 2.6125343
• Log P: 3.276697
• 摩尔折射率: 112.6354 cm^3
• 极化性: 39.138664 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5