7-fluoro-4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 607187
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C20H25FN2O2/c1-14-12-18(17-9-8-15(21)13-19(17)22-14)20(24)23-10-4-3-6-16(23)7-5-11-25-2/h8-9,12-13,16H,3-7,10-11H2,1-2H3
• InChIKey: OXFYXUDGMFVKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 7-fluoro-4-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline
• 别名: 7-fluoro-4-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.142312
• LogD (pH = 7.4): 3.1434307
• Log P: 3.143445
• 摩尔折射率: 96.0247 cm^3
• 极化性: 37.726883 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5