N-[3-(3-chlorophenyl)phenyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 771352
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C23H23ClN4O2/c1-15-12-21(27-26-15)23(30)28-10-8-16(9-11-28)22(29)25-20-7-3-5-18(14-20)17-4-2-6-19(24)13-17/h2-7,12-14,16H,8-11H2,1H3,(H,25,29)(H,26,27)
• InChIKey: OWJJHIOWWYIPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.904819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9195094
• LogD (pH = 7.4): 3.919384
• Log P: 3.9195166
• 摩尔折射率: 119.9951 cm^3
• 极化性: 45.656994 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -8.17
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4