N-[4-(3-methylphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 607463
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-20-5-2-6-23(19-20)21-7-9-24(10-8-21)27-25(30)22-11-17-28(18-12-22)14-4-16-29-15-3-13-26-29/h2-3,5-10,13,15,19,22H,4,11-12,14,16-18H2,1H3,(H,27,30)
• InChIKey: UBNFDKLWTDFAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8307256
• LogD (pH = 7.4): 2.2745776
• Log P: 4.1477695
• 摩尔折射率: 134.6825 cm^3
• 极化性: 47.982803 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: 3.93
• LOG S: -5.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7