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

• ChemBase编号: 789585
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)Cn2nccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C24H28N4O2S/c1-26(24(30)21-10-15-31-18-21)22(16-19-6-3-2-4-7-19)20-8-13-27(14-9-20)23(29)17-28-12-5-11-25-28/h2-7,10-12,15,18,20,22H,8-9,13-14,16-17H2,1H3
• InChIKey: JXZQOCDVEWQFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1H-pyrazol-1-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): 2.9412053
• LogD (pH = 7.4): 2.9413164
• Log P: 2.9413178
• 摩尔折射率: 134.016 cm^3
• 极化性: 46.72051 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7