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

• ChemBase编号: 692202
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: n1(c(nnc1C1CCN(Cc2sccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccs1)CN1CCCCCC1
• InChI: InChI=1S/C20H31N5S/c1-23-19(16-24-10-4-2-3-5-11-24)21-22-20(23)17-8-12-25(13-9-17)15-18-7-6-14-26-18/h6-7,14,17H,2-5,8-13,15-16H2,1H3
• InChIKey: ITROREDQIGGDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2499723
• LogD (pH = 7.4): 1.0518658
• Log P: 2.6745431
• 摩尔折射率: 110.4079 cm^3
• 极化性: 41.721935 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.61
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5