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

• ChemBase编号: 714671
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(ncc(s1)CN1CCC(c2nc(on2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2S/c1-12-18-15(19-23-12)13-2-4-20(5-3-13)11-14-10-17-16(24-14)21-6-8-22-9-7-21/h10,13H,2-9,11H2,1H3
• InChIKey: JDJHLRNQQLTVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16746765
• LogD (pH = 7.4): 1.5433561
• Log P: 2.019069
• 摩尔折射率: 94.047 cm^3
• 极化性: 34.880314 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -0.18
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4