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

• ChemBase编号: 546620
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCN(CC1)C)Cn1c(ncc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1ccnc1C)COc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-16-21-10-13-25(16)14-20-22-19(15-27-18-6-4-3-5-7-18)23-26(20)17-8-11-24(2)12-9-17/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3
• InChIKey: ZTLDYAPJZHKHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1920652
• LogD (pH = 7.4): 0.43768692
• Log P: 1.8873492
• 摩尔折射率: 116.4049 cm^3
• 极化性: 40.063423 Å^3
• 极化表面积: 61.0 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: 1.65
• LOG S: -2.27
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6