N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide

• ChemBase编号: 353627
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1c2c(nccc2)ccc1)NCC1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H23N5O/c26-20(18-3-1-5-19-17(18)4-2-8-22-19)23-11-15-6-9-25(10-7-15)13-16-12-21-14-24-16/h1-5,8,12,14-15H,6-7,9-11,13H2,(H,21,24)(H,23,26)
• InChIKey: VKTLNSNRADXZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6015732
• LogD (pH = 7.4): 0.9366074
• Log P: 1.3800987
• 摩尔折射率: 101.2687 cm^3
• 极化性: 39.884 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 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: -2.3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5