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

• ChemBase编号: 474900
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCCCCC1
• InChI: InChI=1S/C20H35N5O/c1-23-19(16-24-10-4-2-3-5-11-24)21-22-20(23)17-6-12-25(13-7-17)18-8-14-26-15-9-18/h17-18H,2-16H2,1H3
• InChIKey: NTILLBAEWJVEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2290874
• LogD (pH = 7.4): -1.2103034
• Log P: 0.9983749
• 摩尔折射率: 107.3809 cm^3
• 极化性: 40.808815 Å^3
• 极化表面积: 46.42 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: 3.9
• LOG S: -4.16
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4