2,4-dimethyl-3-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 391895
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)Nc2ccc(OCc3sccc3)cc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1C)C)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C18H21N3O3S/c1-13-17(22)20(2)9-10-21(13)18(23)19-14-5-7-15(8-6-14)24-12-16-4-3-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: CLDWJOSTKIXZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-3-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2,4-dimethyl-3-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• 别名: 2,4-dimethyl-3-oxo-N-[4-(2-thienylmethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.915742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3200781
• LogD (pH = 7.4): 2.320078
• Log P: 2.3200781
• 摩尔折射率: 97.5819 cm^3
• 极化性: 36.827484 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4