1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 593948
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCn2ncnc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCCn1cncn1
• InChI: InChI=1S/C18H26N6O/c25-17(2-1-8-24-14-19-13-21-24)22-9-5-16(6-10-22)18-20-7-11-23(18)12-15-3-4-15/h7,11,13-16H,1-6,8-10,12H2
• InChIKey: JQLDQHPPBCHZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043394133
• LogD (pH = 7.4): 0.60668266
• Log P: 0.6372032
• 摩尔折射率: 107.3205 cm^3
• 极化性: 36.290962 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.19
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7