N-(4-fluoro-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 416564
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: n1(c2nccs2)c(CN2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H27FN4OS/c1-17-14-19(24)7-8-21(17)26-22(29)9-6-18-4-2-11-27(15-18)16-20-5-3-12-28(20)23-25-10-13-30-23/h3,5,7-8,10,12-14,18H,2,4,6,9,11,15-16H2,1H3,(H,26,29)
• InChIKey: BFGMYOYQYDELPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2934113
• LogD (pH = 7.4): 4.0651374
• Log P: 5.013865
• 摩尔折射率: 129.9282 cm^3
• 极化性: 45.004414 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7