1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-2-carboxamide

• ChemBase编号: 560736
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-21-20(25)19-5-2-3-12-24(19)15-17-6-8-18(9-7-17)26-14-4-11-23-13-10-22-16-23/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,25)
• InChIKey: VFZHWYRONOBDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-2-carboxamide
• 别名: 1-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8732291
• LogD (pH = 7.4): 1.2405494
• Log P: 1.6808971
• 摩尔折射率: 102.5606 cm^3
• 极化性: 39.591602 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8