N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide

• ChemBase编号: 475540
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(c2ccccc2)CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C22H25N5O/c1-16-23-21(26-25-16)14-17-9-11-20(12-10-17)24-22(28)27-13-5-8-19(15-27)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: SIZVBDXLBVWHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.241009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.672563
• LogD (pH = 7.4): 2.6753614
• Log P: 2.6754534
• 摩尔折射率: 112.874 cm^3
• 极化性: 41.625816 Å^3
• 极化表面积: 73.91 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: 2.55
• LOG S: -4.12
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4