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

• ChemBase编号: 830302
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(cc(cc2)C)C)CCC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H29N5O/c1-14-7-8-17(15(2)10-14)19(26)24-9-5-6-16(11-24)12-25-13-18(22-23-25)20(3,4)21/h7-8,10,13,16H,5-6,9,11-12,21H2,1-4H3
• InChIKey: NKBACLGVQLAHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(2,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(2,4-dimethylbenzoyl)piperidin-3-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): 0.04617293
• LogD (pH = 7.4): 1.5245887
• Log P: 2.8658757
• 摩尔折射率: 115.6712 cm^3
• 极化性: 39.581757 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: 1.72
• LOG S: -3.26
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4