2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 482062
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-19-13-17(22-16-8-4-3-7-15(16)19)21(27)24-12-9-18(20(26)14-24)23-10-5-1-2-6-11-23/h3-4,7-8,13,18,20,26H,1-2,5-6,9-12,14H2,(H,22,25)/t18-,20-/m1/s1
• InChIKey: DGUJLYGBWAAMRM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.201431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3225749
• LogD (pH = 7.4): 0.24697457
• Log P: 0.89375925
• 摩尔折射率: 107.2308 cm^3
• 极化性: 40.0692 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2