3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 432323
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c12c(CN3CC(CCC(=O)Nc4c(cc(cc4)F)C)CCC3)cccc1non2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H25FN4O2/c1-15-12-18(23)8-9-19(15)24-21(28)10-7-16-4-3-11-27(13-16)14-17-5-2-6-20-22(17)26-29-25-20/h2,5-6,8-9,12,16H,3-4,7,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: OAILSHYOMDABKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.628552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0293919
• LogD (pH = 7.4): 2.6915886
• Log P: 4.139325
• 摩尔折射率: 111.6934 cm^3
• 极化性: 42.548607 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 4.02
• LOG S: -4.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6