N-methyl-N-(2-phenyl-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide

• ChemBase编号: 467531
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cc2ncsc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C24H27N3O2S2/c1-26(24(29)22-8-5-13-31-22)21(14-18-6-3-2-4-7-18)19-9-11-27(12-10-19)23(28)15-20-16-30-17-25-20/h2-8,13,16-17,19,21H,9-12,14-15H2,1H3
• InChIKey: JFXNCLIWPSBPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8501058
• LogD (pH = 7.4): 3.8503027
• Log P: 3.850305
• 摩尔折射率: 124.9561 cm^3
• 极化性: 47.700222 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7