2-(3-phenylpiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 702979
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(ncnc1)c1c(CNC(=O)CN2CC(c3ccccc3)CCC2)cccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-12-6-10-20(14-26)18-7-2-1-3-8-18)24-13-19-9-4-5-11-21(19)27-17-23-16-25-27/h1-5,7-9,11,16-17,20H,6,10,12-15H2,(H,24,28)
• InChIKey: FSBWEVBAFRIZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.283845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22515751
• LogD (pH = 7.4): 1.9681621
• Log P: 2.5578012
• 摩尔折射率: 111.6486 cm^3
• 极化性: 42.785534 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6