N,N-dimethyl-5-[3-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 562543
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc(cc1)c1cc(C(=O)N2CCC(CC2)C)ccc1)C(=O)N(C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-14-9-11-22(12-10-14)19(23)16-6-4-5-15(13-16)17-7-8-18(25-17)20(24)21(2)3/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: IWKUQTLSJLJDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 40.62 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2634287
• LogD (pH = 7.4): 3.2634287
• Log P: 3.2634287
• 摩尔折射率: 102.3024 cm^3
• 极化性: 39.614433 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3