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

• ChemBase编号: 680955
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)Cc2ncsc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1)Cc1ncsc1
• InChI: InChI=1S/C24H27N3O2S2/c1-26(24(29)20-9-12-30-15-20)22(13-18-5-3-2-4-6-18)19-7-10-27(11-8-19)23(28)14-21-16-31-17-25-21/h2-6,9,12,15-17,19,22H,7-8,10-11,13-14H2,1H3
• InChIKey: YWIBSTVUAKRKLQ-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-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7176664
• LogD (pH = 7.4): 3.7178633
• Log P: 3.7178657
• 摩尔折射率: 125.172 cm^3
• 极化性: 47.69474 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: -4.22
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7