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

• ChemBase编号: 691415
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C24H25FN4O2/c25-22-14-19(10-11-21(22)18-6-2-1-3-7-18)24(31)20-8-4-12-28(15-20)23(30)9-5-13-29-17-26-16-27-29/h1-3,6-7,10-11,14,16-17,20H,4-5,8-9,12-13,15H2
• InChIKey: WFEZDFHCYGGJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.222635
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1315923
• LogD (pH = 7.4): 3.1318343
• Log P: 3.1318374
• 摩尔折射率: 128.6877 cm^3
• 极化性: 45.393654 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.75
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7