1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 335864
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H26FNO4/c1-28-20-8-4-3-6-16(20)10-12-22(26)25-13-5-7-18(15-25)23(27)17-9-11-21(29-2)19(24)14-17/h3-4,6,8-9,11,14,18H,5,7,10,12-13,15H2,1-2H3
• InChIKey: ARYPVNBTXSIKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3-fluoro-4-methoxyphenyl){1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.354425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5065887
• LogD (pH = 7.4): 3.506589
• Log P: 3.506589
• 摩尔折射率: 108.77 cm^3
• 极化性: 41.735508 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.12
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5