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

• ChemBase编号: 506286
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CN2CCC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-12-10-20(11-13-26)19-4-2-1-3-5-19)24-14-18-6-8-21(9-7-18)27-17-23-16-25-27/h1-9,16-17,20H,10-15H2,(H,24,28)
• InChIKey: XZDLAMJJEPAZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31586242
• LogD (pH = 7.4): 2.016013
• Log P: 2.4798474
• 摩尔折射率: 111.7256 cm^3
• 极化性: 42.784916 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: 2.42
• LOG S: -4.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6