4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 627112
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H30N6O/c1-16-4-3-5-18(21-16)14-25-8-6-17(7-9-25)20-23-22-19(24(20)2)15-26-10-12-27-13-11-26/h3-5,17H,6-15H2,1-2H3
• InChIKey: OEWNGPQGJMDYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(6-methylpyridin-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): -1.828688
• LogD (pH = 7.4): -0.11701196
• Log P: 0.24339627
• 摩尔折射率: 107.7619 cm^3
• 极化性: 40.947327 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: 0.57
• LOG S: -0.08
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5