N-[3-(3-chlorophenyl)phenyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 778744
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: n1n(c(cc1C)C)CCCN1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1nc(cc1C)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4O/c1-19-16-20(2)31(29-19)13-5-12-30-14-10-21(11-15-30)26(32)28-25-9-4-7-23(18-25)22-6-3-8-24(27)17-22/h3-4,6-9,16-18,21H,5,10-15H2,1-2H3,(H,28,32)
• InChIKey: LJBSNORTWPGJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2714772
• LogD (pH = 7.4): 2.7517512
• Log P: 4.569324
• 摩尔折射率: 144.1873 cm^3
• 极化性: 51.565567 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: 4.89
• LOG S: -7.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7