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

• ChemBase编号: 860728
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(c2cc(nc(c2)C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H30N6O/c1-15-12-18(13-16(2)21-15)26-6-4-17(5-7-26)20-23-22-19(24(20)3)14-25-8-10-27-11-9-25/h12-13,17H,4-11,14H2,1-3H3
• InChIKey: UAHQGLQONMDWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.21
• 极化表面积: 59.31 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5272726
• LogD (pH = 7.4): -1.1591195
• Log P: 0.45994166
• 摩尔折射率: 108.7615 cm^3
• 极化性: 40.48565 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4