1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 717450
• 分子式: C18H19F3N2OS
• 平均质量: 368.4164696
• 单一同位素质量: 368.1170189
• SMILES: C(c1cc(C(=O)C2CN(Cc3sc(nc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2OS/c1-12-22-9-16(25-12)11-23-7-3-5-14(10-23)17(24)13-4-2-6-15(8-13)18(19,20)21/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3
• InChIKey: ALYIPPHJTCHRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5856369
• LogD (pH = 7.4): 3.2662008
• Log P: 3.690045
• 摩尔折射率: 92.0526 cm^3
• 极化性: 34.27343 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4