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

• ChemBase编号: 515419
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(ncc(s1)CN1CCC(c2nc(n[nH]2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H24N6OS/c1-12-18-15(20-19-12)13-2-4-21(5-3-13)11-14-10-17-16(24-14)22-6-8-23-9-7-22/h10,13H,2-9,11H2,1H3,(H,18,19,20)
• InChIKey: PHMNYYYRDZGHHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.644983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6448471
• LogD (pH = 7.4): 1.134151
• Log P: 1.8630018
• 摩尔折射率: 96.2924 cm^3
• 极化性: 35.66346 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.27
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4