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

• ChemBase编号: 791343
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CC1)CN1CCCCCC1
• InChI: InChI=1S/C19H33N5/c1-22-18(15-23-10-4-2-3-5-11-23)20-21-19(22)17-8-12-24(13-9-17)14-16-6-7-16/h16-17H,2-15H2,1H3
• InChIKey: OFJXHGSWWQSVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({5-[1-(cyclopropylmethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3710954
• LogD (pH = 7.4): -0.28762382
• Log P: 1.8177661
• 摩尔折射率: 100.8474 cm^3
• 极化性: 38.27753 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: 2.95
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5