2-(1-{[1-(2,5-dimethylbenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 464946
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2c(ccc(c2)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14-5-6-15(2)17(11-14)19(26)24-9-7-16(8-10-24)12-25-13-18(22-23-25)20(3,4)21/h5-6,11,13,16H,7-10,12,21H2,1-4H3
• InChIKey: JUOLAUSAAVGWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,5-dimethylbenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(2,5-dimethylbenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(2,5-dimethylbenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0046036863
• LogD (pH = 7.4): 1.4830017
• Log P: 2.824319
• 摩尔折射率: 115.77 cm^3
• 极化性: 39.501583 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: 1.22
• LOG S: -2.84
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4