1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(2-phenylethyl)piperidine

• ChemBase编号: 440176
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C24H28N4O/c1-19-9-5-6-12-21(19)17-27-18-23(25-26-27)24(29)28-16-8-7-13-22(28)15-14-20-10-3-2-4-11-20/h2-6,9-12,18,22H,7-8,13-17H2,1H3
• InChIKey: NTOHZVYUHYYQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(2-phenylethyl)piperidine
• 别名: 1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3098035
• LogD (pH = 7.4): 5.3098035
• Log P: 5.3098035
• 摩尔折射率: 127.2528 cm^3
• 极化性: 43.9816 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6