3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine

• ChemBase编号: 715355
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-17-22-11-14-27(17)16-20-23-24-21(25(20)2)19-9-6-12-26(15-19)13-10-18-7-4-3-5-8-18/h3-5,7-8,11,14,19H,6,9-10,12-13,15-16H2,1-2H3
• InChIKey: YRJIJWJRWSXQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4239168
• LogD (pH = 7.4): -0.24685453
• Log P: 1.9226428
• 摩尔折射率: 109.7381 cm^3
• 极化性: 41.08624 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.58
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6