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

• ChemBase编号: 489070
• 分子式: C21H22ClFN4O2
• 平均质量: 416.8763832
• 单一同位素质量: 416.14153186
• SMILES: c12c(CN3CCC(CCC(=O)Nc4cc(c(cc4)F)Cl)CC3)cccc1non2
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C21H22ClFN4O2/c22-17-12-16(5-6-18(17)23)24-20(28)7-4-14-8-10-27(11-9-14)13-15-2-1-3-19-21(15)26-29-25-19/h1-3,5-6,12,14H,4,7-11,13H2,(H,24,28)
• InChIKey: BXLSUYDWRGNSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9327148
• LogD (pH = 7.4): 2.508261
• Log P: 4.1519947
• 摩尔折射率: 111.534 cm^3
• 极化性: 42.702717 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: 4.97
• LOG S: -4.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6