2-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 674606
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H27N5O/c1-13-5-6-16(14(2)11-13)18(25)23-9-7-15(8-10-23)24-12-17(21-22-24)19(3,4)20/h5-6,11-12,15H,7-10,20H2,1-4H3
• InChIKey: GFPMVXJDWQCWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: (1-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45503375
• LogD (pH = 7.4): 1.0247204
• Log P: 2.3637183
• 摩尔折射率: 110.952 cm^3
• 极化性: 37.74042 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.21
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3