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

• ChemBase编号: 693943
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)12-15-20-21-17(23(15)3)13-6-9-24(10-7-13)18(25)14-5-8-19-16(11-14)26-4/h5,8,11,13H,6-7,9-10,12H2,1-4H3
• InChIKey: AMRCMQCXVWSNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2-methoxyisonicotinoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.99648166
• LogD (pH = 7.4): -0.008903051
• Log P: 0.042436585
• 摩尔折射率: 101.7239 cm^3
• 极化性: 37.628468 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5