N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 702469
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c2c(CNC(=O)C3(Oc4ccc(cc4)C)CCNCC3)cccc2)cncc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C23H26N4O2/c1-18-6-8-20(9-7-18)29-23(10-12-24-13-11-23)22(28)26-16-19-4-2-3-5-21(19)27-15-14-25-17-27/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,26,28)
• InChIKey: OXHGAAJZTFGUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.978993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0787196
• LogD (pH = 7.4): 0.37448767
• Log P: 2.5832555
• 摩尔折射率: 123.1231 cm^3
• 极化性: 44.35256 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.45
• LOG S: -4.14
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6