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

• ChemBase编号: 498596
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)CN)CC1)CN(C)C)C1CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C15H26N6O/c1-19(2)10-13-17-18-15(21(13)12-3-4-12)11-5-7-20(8-6-11)14(22)9-16/h11-12H,3-10,16H2,1-2H3
• InChIKey: PEYONJDHJOUYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0069375
• LogD (pH = 7.4): -2.3434675
• Log P: -1.489417
• 摩尔折射率: 87.0045 cm^3
• 极化性: 32.9364 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.78
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5