1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 515546
• 分子式: C22H22FN3O2S2
• 平均质量: 443.5573832
• 单一同位素质量: 443.11374718
• SMILES: n1c(scc1CN(C(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)C)c1sccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C22H22FN3O2S2/c1-25(13-18-14-30-21(24-18)19-6-3-9-29-19)22(28)16-7-8-20(27)26(12-16)11-15-4-2-5-17(23)10-15/h2-6,9-10,14,16H,7-8,11-13H2,1H3
• InChIKey: VVNXSZDGLRAECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-methyl-6-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2415018
• LogD (pH = 7.4): 3.2415278
• Log P: 3.241528
• 摩尔折射率: 125.5764 cm^3
• 极化性: 44.612167 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.1
• LOG S: -4.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6