2-phenyl-N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 828984
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O/c34-29(21-23-7-3-1-4-8-23)31-28-15-18-30-33(28)27-16-19-32(20-17-27)22-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-15,18,27H,16-17,19-22H2,(H,31,34)
• InChIKey: UIQYFMAVMPMMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-phenyl-N-(2-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-{1-[1-(4-biphenylylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8735634
• LogD (pH = 7.4): 3.5489209
• Log P: 4.960952
• 摩尔折射率: 148.9995 cm^3
• 极化性: 54.002525 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.96
• LOG S: -7.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7