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

• ChemBase编号: 362034
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(c(s1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13-14(2)27-18(23-13)8-9-22-20(26)16-6-7-19(25)24(12-16)11-15-4-3-5-17(21)10-15/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: DMCXLNKPSFYGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8299675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2207024
• LogD (pH = 7.4): 2.2218573
• Log P: 2.221872
• 摩尔折射率: 102.8846 cm^3
• 极化性: 39.191647 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6