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

• ChemBase编号: 480979
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H32N6O/c1-3-17-4-5-19(22-14-17)15-26-8-6-18(7-9-26)21-24-23-20(25(21)2)16-27-10-12-28-13-11-27/h4-5,14,18H,3,6-13,15-16H2,1-2H3
• InChIKey: XZFVRLGYFKLECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-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): -0.88723135
• LogD (pH = 7.4): 0.77220637
• Log P: 1.0700161
• 摩尔折射率: 112.8126 cm^3
• 极化性: 42.787277 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.64
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6