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

• ChemBase编号: 446886
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)CC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O/c1-4-17-9-11-18(12-10-17)14-24-13-7-8-19(15-24)26-16-20(22-23-26)21(27)25(5-2)6-3/h9-12,16,19H,4-8,13-15H2,1-3H3
• InChIKey: AOCXCYBQIFRPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(4-ethylbenzyl)-3-piperidinyl]-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): 0.8081405
• LogD (pH = 7.4): 2.5749464
• Log P: 3.5843608
• 摩尔折射率: 120.8005 cm^3
• 极化性: 41.431274 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4