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

• ChemBase编号: 593726
• 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)c2nc(ccc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1cccc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-15-4-3-5-17(21-15)20(27)26-8-6-16(7-9-26)19-23-22-18(24(19)2)14-25-10-12-28-13-11-25/h3-5,16H,6-14H2,1-2H3
• InChIKey: RBBUTGXZPYUZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-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): -0.16228619
• LogD (pH = 7.4): -0.09653552
• Log P: -0.09562963
• 摩尔折射率: 108.2412 cm^3
• 极化性: 40.522213 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: -0.14
• LOG S: -3.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4