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

• ChemBase编号: 704266
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-15-5-2-8-18-20(15)24-21(23-18)17-7-4-12-25(14-17)19(26)10-9-16-6-3-11-22-13-16/h2-3,5-6,8,11,13,17H,4,7,9-10,12,14H2,1H3,(H,23,24)
• InChIKey: HGRNVKRUMPRMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3930104
• LogD (pH = 7.4): 2.8185258
• Log P: 2.8266537
• 摩尔折射率: 101.4599 cm^3
• 极化性: 40.333473 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4