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

• ChemBase编号: 462178
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-17(14-24-10-12-27-13-11-24)21-22-18(23)15-4-8-25(9-5-15)19(26)16-2-6-20-7-3-16/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: YVCULSGFRLKUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-{[5-(1-isonicotinoylpiperidin-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): -0.6822906
• LogD (pH = 7.4): -0.6137912
• Log P: -0.6128501
• 摩尔折射率: 104.0217 cm^3
• 极化性: 38.75546 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.37
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4