N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 348900
• 分子式: C22H28FN3O2S
• 平均质量: 417.5400232
• 单一同位素质量: 417.18862637
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C22H28FN3O2S/c1-16-20(29-15-25-16)9-11-22(28)26-12-4-5-17(14-26)8-10-21(27)24-13-18-6-2-3-7-19(18)23/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,24,27)
• InChIKey: IBJBXBMRZJMHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.896523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6863842
• LogD (pH = 7.4): 2.6867135
• Log P: 2.6867177
• 摩尔折射率: 112.3491 cm^3
• 极化性: 42.933853 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.13
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8