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

• ChemBase编号: 446467
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H30N6O/c1-3-25-18(14-24-11-8-20-15(24)2)21-22-19(25)16-4-9-23(10-5-16)17-6-12-26-13-7-17/h8,11,16-17H,3-7,9-10,12-14H2,1-2H3
• InChIKey: VUIWBDVZSWQRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(oxan-4-yl)piperidine
• 别名: 4-{4-ethyl-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): -4.2693563
• LogD (pH = 7.4): -2.0797098
• Log P: 0.07159515
• 摩尔折射率: 103.7486 cm^3
• 极化性: 38.905483 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.86
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5