4-phenyl-N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 742226
• 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(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C24H27N5O2/c30-23(12-14-29-18-25-17-27-29)28-13-4-5-19(16-28)15-26-24(31)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-11,17-19H,4-5,12-16H2,(H,26,31)
• InChIKey: LPAGKXZCEAQYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-phenyl-N-({1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1033301
• LogD (pH = 7.4): 2.1035705
• Log P: 2.1035736
• 摩尔折射率: 131.8866 cm^3
• 极化性: 46.678596 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7