1-[(3-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 451041
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H21FN2O2S/c1-13-5-7-17(25-13)10-21-19(24)15-6-8-18(23)22(12-15)11-14-3-2-4-16(20)9-14/h2-5,7,9,15H,6,8,10-12H2,1H3,(H,21,24)
• InChIKey: XTBYCEVBXZMIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0344112
• LogD (pH = 7.4): 3.0344112
• Log P: 3.0344112
• 摩尔折射率: 95.9482 cm^3
• 极化性: 36.450317 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5