4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 474612
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(C(C1)(C)C)(C(=O)NC1CCN(C(=O)NCC)CC1)c1sccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-4-19-16(23)21-9-7-13(8-10-21)20-15(22)18(12-17(18,2)3)14-6-5-11-24-14/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: PJBDIJIWVYOSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide
• 别名: 4-({[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}amino)-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.903668
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6635885
• LogD (pH = 7.4): 1.6635888
• Log P: 1.6635888
• 摩尔折射率: 95.3157 cm^3
• 极化性: 36.878483 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4