N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 664061
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1cncn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H27N5O2/c1-18-5-2-6-19(13-18)20-7-3-9-22(14-20)27-24(31)21-8-4-11-28(15-21)23(30)10-12-29-17-25-16-26-29/h2-3,5-7,9,13-14,16-17,21H,4,8,10-12,15H2,1H3,(H,27,31)
• InChIKey: TWSUWZNELLMPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8937156
• LogD (pH = 7.4): 2.8939552
• Log P: 2.8939586
• 摩尔折射率: 133.2177 cm^3
• 极化性: 46.807896 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6