1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 585852
• 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)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-19-16(23-22-12)8-9-17(25)24-10-4-5-13(11-24)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: IGWDOWOYCMGCIQ-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-(5-methyl-1H-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.130219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5302658
• LogD (pH = 7.4): 1.7195122
• Log P: 1.7305422
• 摩尔折射率: 95.4869 cm^3
• 极化性: 37.13456 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4