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

• ChemBase编号: 709481
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(onc2C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H28N6O3/c1-13-17(14(2)28-22-13)19(26)25-6-4-15(5-7-25)18-21-20-16(23(18)3)12-24-8-10-27-11-9-24/h15H,4-12H2,1-3H3
• InChIKey: MDVHKMZHASAGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(5-{1-[(3,5-dimethylisoxazol-4-yl)carbonyl]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): -0.76627874
• LogD (pH = 7.4): -0.7006057
• Log P: -0.69970083
• 摩尔折射率: 107.3618 cm^3
• 极化性: 39.22463 Å^3
• 极化表面积: 89.52 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: 7
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.54
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4