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

• ChemBase编号: 497514
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2nnc(o2)C)CCC1)C
• Canonical SMILES: Cc1nnc(o1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O2/c1-13-18-20-16(26-13)12-24-5-3-4-14(10-24)17-21-19-15(22(17)2)11-23-6-8-25-9-7-23/h14H,3-12H2,1-2H3
• InChIKey: NFNYPOKSTATZRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.090117
• LogD (pH = 7.4): -1.5943383
• Log P: -1.418195
• 摩尔折射率: 100.3888 cm^3
• 极化性: 37.012707 Å^3
• 极化表面积: 85.34 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: 8
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.21
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 5