1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-methoxypropan-1-one

• ChemBase编号: 521710
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)CCOC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H24FNO3/c1-27-13-11-21(25)24-12-5-8-18(15-24)22(26)17-9-10-19(20(23)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3
• InChIKey: COIMKSOKARDHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-methoxypropan-1-one
• 别名: (2-fluoro-4-biphenylyl)[1-(3-methoxypropanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.222618
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2531393
• LogD (pH = 7.4): 3.2531395
• Log P: 3.2531395
• 摩尔折射率: 102.8097 cm^3
• 极化性: 40.56379 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.98
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5