1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 717548
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(ccc(c2)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14-5-6-15(2)16(11-14)12-19(26)24-9-7-17(8-10-24)25-13-18(22-23-25)20(3,4)21/h5-6,11,13,17H,7-10,12,21H2,1-4H3
• InChIKey: AUZAMYZSUYNDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,5-dimethylphenyl)ethanone
• 别名: 2-(1-{1-[(2,5-dimethylphenyl)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4748682
• LogD (pH = 7.4): 1.0048858
• Log P: 2.3438835
• 摩尔折射率: 115.0034 cm^3
• 极化性: 39.7971 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4