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

• ChemBase编号: 686508
• 分子式: C20H27FN4OS
• 平均质量: 390.5179832
• 单一同位素质量: 390.18896072
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H27FN4OS/c1-24(2)20-22-12-16(27-20)14-25-11-5-6-15(13-25)9-10-19(26)23-18-8-4-3-7-17(18)21/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: BLAOMPKAVJOEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9745035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1319145
• LogD (pH = 7.4): 2.9030142
• Log P: 3.859407
• 摩尔折射率: 109.4698 cm^3
• 极化性: 40.757725 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6