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

• ChemBase编号: 584939
• 分子式: C29H32N4OS
• 平均质量: 484.65558
• 单一同位素质量: 484.22968266
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C29H32N4OS/c1-32(29(34)27-13-8-18-35-27)26(19-22-9-4-2-5-10-22)23-14-16-33(17-15-23)21-25-20-30-31-28(25)24-11-6-3-7-12-24/h2-13,18,20,23,26H,14-17,19,21H2,1H3,(H,30,31)
• InChIKey: VREJMUONSQROKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7214067
• LogD (pH = 7.4): 4.398209
• Log P: 5.8061604
• 摩尔折射率: 144.1908 cm^3
• 极化性: 56.175575 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8