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

• ChemBase编号: 658584
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1C1CCN(Cc2nc(cs2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1csc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H28N6OS/c1-14-13-26-17(19-14)12-23-5-3-15(4-6-23)18-21-20-16(22(18)2)11-24-7-9-25-10-8-24/h13,15H,3-12H2,1-2H3
• InChIKey: PNFYDRHITFQHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8547006
• LogD (pH = 7.4): -0.19006911
• Log P: 0.11155604
• 摩尔折射率: 104.9764 cm^3
• 极化性: 39.640503 Å^3
• 极化表面积: 59.31 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: 1.65
• LOG S: -2.35
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5