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

• ChemBase编号: 787996
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1nncn1C
• InChI: InChI=1S/C18H22N6O/c1-23-12-19-22-16(23)8-9-17(25)24-10-4-5-13(11-24)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: FONKXSSLBMGGIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3425161
• LogD (pH = 7.4): 0.5380206
• Log P: 0.5412697
• 摩尔折射率: 96.0687 cm^3
• 极化性: 37.142185 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4