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

• ChemBase编号: 400853
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-15-3-4-17(13-21-15)20(27)26-7-5-16(6-8-26)19-23-22-18(24(19)2)14-25-9-11-28-12-10-25/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: NULINFCRTNBFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(6-methylpyridin-3-yl)carbonyl]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): -0.5767618
• LogD (pH = 7.4): -0.4827592
• Log P: -0.48147997
• 摩尔折射率: 108.6132 cm^3
• 极化性: 40.517155 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: -0.42
• LOG S: -2.95
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4