N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 855455
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(cnc1)CCOC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H26N4O2/c1-25-10-9-23-14-21-12-18(23)13-22-19(24)16-6-4-15(5-7-16)17-3-2-8-20-11-17/h4-7,12,14,17,20H,2-3,8-11,13H2,1H3,(H,22,24)
• InChIKey: VJZYQIACSHSMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.109915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.757082
• LogD (pH = 7.4): -1.6050279
• Log P: 0.9332856
• 摩尔折射率: 98.7622 cm^3
• 极化性: 37.46976 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7