N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide

• ChemBase编号: 389981
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2S2/c1-17-25-20(16-31-17)23(28)27-12-10-19(11-13-27)21(15-18-7-4-3-5-8-18)26(2)24(29)22-9-6-14-30-22/h3-9,14,16,19,21H,10-13,15H2,1-2H3
• InChIKey: SRUZTOGTOSFITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9932015
• LogD (pH = 7.4): 3.9932044
• Log P: 3.9932046
• 摩尔折射率: 125.3454 cm^3
• 极化性: 47.423096 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6