N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 461782
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(=O)c2sccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N2OS/c1-13-7-8-15(11-14(13)2)19-16-5-3-9-20(12-16)18(21)17-6-4-10-22-17/h4,6-8,10-11,16,19H,3,5,9,12H2,1-2H3
• InChIKey: OBAIJYPSOFGHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(2-thienylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• Log P: 3.951026
• 摩尔折射率: 93.3961 cm^3
• 极化性: 34.568176 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8014553
• LogD (pH = 7.4): 3.9487813

Provided by Chembridge

• Log P: 3.73
• LOG S: -5.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1