1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 673761
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCOCC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN1CCOCC1)C
• InChI: InChI=1S/C17H30N6O2/c1-20(2)12-15-18-19-17(21(15)3)14-4-6-23(7-5-14)16(24)13-22-8-10-25-11-9-22/h14H,4-13H2,1-3H3
• InChIKey: HWUSSMKIIAHSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethanone
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(morpholin-4-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8421042
• LogD (pH = 7.4): -1.418868
• Log P: -1.3578537
• 摩尔折射率: 98.9371 cm^3
• 极化性: 37.32332 Å^3
• 极化表面积: 66.73 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: -0.44
• LOG S: -2.69
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5