N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 576217
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(c(s2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22FN3O2S/c1-12-13(2)26-17(22-12)9-21-19(25)15-6-7-18(24)23(11-15)10-14-4-3-5-16(20)8-14/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,21,25)
• InChIKey: XRGGRKHPUIPASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.903504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9842583
• LogD (pH = 7.4): 1.9848504
• Log P: 1.9848592
• 摩尔折射率: 98.1852 cm^3
• 极化性: 37.361103 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.87
• LOG S: -4.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5