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

• ChemBase编号: 575726
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)COC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)25-12-17(24)22-9-7-14(8-10-22)18-20-19-16(11-21(3)4)23(18)15-5-6-15/h13-15H,5-12H2,1-4H3
• InChIKey: AGMAQIZHGWAVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-isopropoxyethanone
• 别名: ({4-cyclopropyl-5-[1-(isopropoxyacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9956179
• LogD (pH = 7.4): -0.016231041
• Log P: 0.033974286
• 摩尔折射率: 99.2656 cm^3
• 极化性: 37.63023 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7