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

• ChemBase编号: 454569
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(nnc1C1CCN(CC1)CCCOC)Cn1c(ncc1)C)C
• Canonical SMILES: COCCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H28N6O/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-4-12-24-3/h7,11,15H,4-6,8-10,12-13H2,1-3H3
• InChIKey: PVCAUEFNHHRHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4427557
• LogD (pH = 7.4): -2.0704014
• Log P: -0.23341468
• 摩尔折射率: 96.4334 cm^3
• 极化性: 35.952652 Å^3
• 极化表面积: 61.0 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: 0.26
• LOG S: -2.15
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7