3-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 499137
• 分子式: C19H22F3N3OS
• 平均质量: 397.4576896
• 单一同位素质量: 397.143568
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3ncsc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C19H22F3N3OS/c20-19(21,22)15-4-6-16(7-5-15)24-18(26)8-3-14-2-1-9-25(10-14)11-17-12-27-13-23-17/h4-7,12-14H,1-3,8-11H2,(H,24,26)
• InChIKey: VXNZYKWEYRVBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.011719
• LogD (pH = 7.4): 3.5233448
• Log P: 3.7512922
• 摩尔折射率: 101.0189 cm^3
• 极化性: 37.34117 Å^3
• 极化表面积: 45.23 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: 3.41
• LOG S: -5.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7