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

• ChemBase编号: 505646
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c1-31(29(35)27-9-5-20-36-27)26(21-22-7-3-2-4-8-22)23-14-18-32(19-15-23)28(34)24-10-12-25(13-11-24)33-17-6-16-30-33/h2-13,16-17,20,23,26H,14-15,18-19,21H2,1H3
• InChIKey: WAROOBKNHVOPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]-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): 4.9112577
• LogD (pH = 7.4): 4.9113145
• Log P: 4.911315
• 摩尔折射率: 144.43 cm^3
• 极化性: 54.928593 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: 3.88
• LOG S: -6.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7