4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 825064
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(=O)CCc2sccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H23FN2O2S/c21-17-7-5-16(6-8-17)20(25)22-13-15-3-1-11-23(14-15)19(24)10-9-18-4-2-12-26-18/h2,4-8,12,15H,1,3,9-11,13-14H2,(H,22,25)
• InChIKey: ODQSAFXTUKKBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(2-thienyl)propanoyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1379113
• LogD (pH = 7.4): 3.1379118
• Log P: 3.1379118
• 摩尔折射率: 101.0578 cm^3
• 极化性: 38.152996 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6