1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 542392
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1)CC1CCN(C(=O)CCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O/c27-19(8-11-25-14-20-13-22-25)24-9-6-16(7-10-24)12-18-23-21-15-26(18)17-4-2-1-3-5-17/h1-5,13-16H,6-12H2
• InChIKey: QPORSFRAAQRAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45337668
• LogD (pH = 7.4): 0.45406425
• Log P: 0.454073
• 摩尔折射率: 125.5117 cm^3
• 极化性: 39.035366 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.26
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6