N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 412695
• 分子式: C20H18F3N5OS
• 平均质量: 433.4500296
• 单一同位素质量: 433.11841588
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H18F3N5OS/c21-20(22,23)14-6-4-13(5-7-14)18-27-16(12-30-18)17(29)26-15-3-1-10-28(11-15)19-24-8-2-9-25-19/h2,4-9,12,15H,1,3,10-11H2,(H,26,29)
• InChIKey: JVDQJDOCBQPKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.942426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1232576
• LogD (pH = 7.4): 4.1254015
• Log P: 4.125429
• 摩尔折射率: 118.2839 cm^3
• 极化性: 39.77683 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4