3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 437349
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc3c(nc2)CCCC3)CCC1
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)25-11-9-22-20(25)17-7-5-10-24(14-17)21(26)18-12-16-6-3-4-8-19(16)23-13-18/h9,11-13,15,17H,3-8,10,14H2,1-2H3
• InChIKey: SWMORPWAFFVRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.109143
• LogD (pH = 7.4): 2.7790213
• Log P: 2.8069994
• 摩尔折射率: 102.9331 cm^3
• 极化性: 39.074745 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3