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

• ChemBase编号: 724497
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-15-13-17(3-6-20-15)25-7-4-16(5-8-25)19-22-21-18(23(19)2)14-24-9-11-26-12-10-24/h3,6,13,16H,4-5,7-12,14H2,1-2H3
• InChIKey: BBEBLFUYFDNEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(2-methylpyridin-4-yl)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): -1.1950688
• LogD (pH = 7.4): -0.92764807
• Log P: 0.32857147
• 摩尔折射率: 104.17 cm^3
• 极化性: 38.72198 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.71
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4