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

• ChemBase编号: 857103
• 分子式: C20H29FN6
• 平均质量: 372.4828632
• 单一同位素质量: 372.24377318
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1F)CN1CCCCCC1
• InChI: InChI=1S/C20H29FN6/c1-25-19(15-26-10-4-2-3-5-11-26)23-24-20(25)16-7-12-27(13-8-16)18-6-9-22-14-17(18)21/h6,9,14,16H,2-5,7-8,10-13,15H2,1H3
• InChIKey: UHNLJMKNWHXJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-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): -0.7501311
• LogD (pH = 7.4): 1.5021344
• Log P: 1.8533385
• 摩尔折射率: 107.4634 cm^3
• 极化性: 39.611824 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4