N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 730728
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-16-23-9-12-27(16)14-18-7-10-26(11-8-18)15-21-4-3-19-13-20(24-17(2)28)5-6-22(19)25-21/h3-6,9,12-13,18H,7-8,10-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: JKJTUAVDQTTYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• 别名: N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4584366
• LogD (pH = 7.4): 0.9653306
• Log P: 1.8902335
• 摩尔折射率: 111.494 cm^3
• 极化性: 43.6164 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.38
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5