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

• ChemBase编号: 679354
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c1-31(28(34)24-14-17-36-21-24)27(18-22-8-4-2-5-9-22)23-12-15-32(16-13-23)29(35)25-19-30-33(20-25)26-10-6-3-7-11-26/h2-11,14,17,19-21,23,27H,12-13,15-16,18H2,1H3
• InChIKey: QOUTUJZLONDXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-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): 4.77887
• LogD (pH = 7.4): 4.778876
• Log P: 4.778876
• 摩尔折射率: 144.6459 cm^3
• 极化性: 54.92853 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: 3.92
• LOG S: -6.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7