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

• ChemBase编号: 749757
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: N1(C(=O)CCc2sccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H22FNO3S/c1-25-18-8-6-14(12-17(18)21)20(24)15-4-2-10-22(13-15)19(23)9-7-16-5-3-11-26-16/h3,5-6,8,11-12,15H,2,4,7,9-10,13H2,1H3
• InChIKey: MSABHLDRQSIBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5771413
• LogD (pH = 7.4): 3.5771415
• Log P: 3.5771415
• 摩尔折射率: 99.3507 cm^3
• 极化性: 37.90029 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: 3.27
• LOG S: -4.12
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5