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

• ChemBase编号: 703297
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCOCC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O/c1-14-19-7-9-23(14)13-17-20-21-18(22(17)2)15-4-3-8-24(12-15)16-5-10-25-11-6-16/h7,9,15-16H,3-6,8,10-13H2,1-2H3
• InChIKey: VVTFEYMOEJEJCW-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-(oxan-4-yl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(oxan-4-yl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.454085
• LogD (pH = 7.4): -2.2343554
• Log P: -0.12930535
• 摩尔折射率: 98.846 cm^3
• 极化性: 37.067245 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.35
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4