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

• ChemBase编号: 361700
• 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)c(n2nccc2)cccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccccc1n1cccn1)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C29H30N4O2S/c1-31(28(34)24-14-19-36-21-24)27(20-22-8-3-2-4-9-22)23-12-17-32(18-13-23)29(35)25-10-5-6-11-26(25)33-16-7-15-30-33/h2-11,14-16,19,21,23,27H,12-13,17-18,20H2,1H3
• InChIKey: NNBAGDBOGKVEEU-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)benzoyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]-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): 4.7788196
• LogD (pH = 7.4): 4.778875
• Log P: 4.778876
• 摩尔折射率: 144.6459 cm^3
• 极化性: 54.92836 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: -6.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7