3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 520253
• 分子式: C22H27FN2O4S
• 平均质量: 434.5241832
• 单一同位素质量: 434.16755657
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O4S/c1-29-20-6-2-4-18(14-20)15-24-22(26)12-7-17-5-3-13-25(16-17)30(27,28)21-10-8-19(23)9-11-21/h2,4,6,8-11,14,17H,3,5,7,12-13,15-16H2,1H3,(H,24,26)
• InChIKey: VFEOQSFEOIWUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(4-fluorophenyl)sulfonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.88458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9371004
• LogD (pH = 7.4): 2.9371004
• Log P: 2.9371004
• 摩尔折射率: 113.5014 cm^3
• 极化性: 44.460236 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6