3-[1-(3-aminothiophene-2-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 675641
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)c(ccs1)N
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1sccc1N
• InChI: InChI=1S/C15H23N3O2S/c1-17(2)13(19)6-5-11-4-3-8-18(10-11)15(20)14-12(16)7-9-21-14/h7,9,11H,3-6,8,10,16H2,1-2H3
• InChIKey: SSEVTLZJEKKLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-aminothiophene-2-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-(3-aminothiophene-2-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-{1-[(3-amino-2-thienyl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4298376
• LogD (pH = 7.4): 1.4298377
• Log P: 1.4298377
• 摩尔折射率: 85.6167 cm^3
• 极化性: 31.883404 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.67
• LOG S: -2.03
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4