1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 485671
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: N1(C(=O)CCn2nccc2C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C25H26FN3O2/c1-18-11-13-27-29(18)15-12-24(30)28-14-5-8-21(17-28)25(31)20-9-10-22(23(26)16-20)19-6-3-2-4-7-19/h2-4,6-7,9-11,13,16,21H,5,8,12,14-15,17H2,1H3
• InChIKey: KQPBGBSVCRVDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (2-fluoro-4-biphenylyl){1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.222624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7288728
• LogD (pH = 7.4): 3.7292523
• Log P: 3.729257
• 摩尔折射率: 129.9083 cm^3
• 极化性: 46.196083 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6