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

• ChemBase编号: 655696
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C23H23FN4O2/c24-21-13-18(8-9-20(21)17-5-2-1-3-6-17)23(30)19-7-4-11-27(14-19)22(29)10-12-28-16-25-15-26-28/h1-3,5-6,8-9,13,15-16,19H,4,7,10-12,14H2
• InChIKey: QWQWTRCNNBYYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.222624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8429332
• LogD (pH = 7.4): 2.8431733
• Log P: 2.8431764
• 摩尔折射率: 123.9327 cm^3
• 极化性: 43.55324 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 3.69
• LOG S: -4.29
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6