1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 407584
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc(cc2)C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1C)C)CC
• InChI: InChI=1S/C21H31N5O/c1-5-25(6-2)21(27)20-15-26(23-22-20)19-9-11-24(12-10-19)14-18-8-7-16(3)13-17(18)4/h7-8,13,15,19H,5-6,9-12,14H2,1-4H3
• InChIKey: QXFIFVKUDDIYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053997327
• LogD (pH = 7.4): 1.6952847
• Log P: 3.1958108
• 摩尔折射率: 121.4615 cm^3
• 极化性: 41.35494 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4