1-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 728462
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(=O)NCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-5-19-16(11-15)12-17(13-24-9-6-20(27)22-7-10-24)21(23-19)25-8-2-3-18(26)14-25/h4-5,11-12,18,26H,2-3,6-10,13-14H2,1H3,(H,22,27)
• InChIKey: AAUFZLZSVXHHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(3-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.202111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28877154
• LogD (pH = 7.4): 1.4567192
• Log P: 2.0238872
• 摩尔折射率: 107.3427 cm^3
• 极化性: 41.993526 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.23
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3