N-methyl-N-{2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 861000
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C29H30N4O2S/c1-32(28(34)24-14-17-36-20-24)27(18-21-8-4-2-5-9-21)23-12-15-33(16-13-23)29(35)26-19-25(30-31-26)22-10-6-3-7-11-22/h2-11,14,17,19-20,23,27H,12-13,15-16,18H2,1H3,(H,30,31)
• InChIKey: RCVJSIJKOYFJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.377066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.950243
• LogD (pH = 7.4): 4.945875
• Log P: 4.950318
• 摩尔折射率: 144.6133 cm^3
• 极化性: 55.614174 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 4.19
• LOG S: -7.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7