7-fluoro-2-methyl-4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 487799
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1CN1CCCC1)C
• InChI: InChI=1S/C21H26FN3O/c1-15-12-19(18-8-7-16(22)13-20(18)23-15)21(26)25-11-3-2-6-17(25)14-24-9-4-5-10-24/h7-8,12-13,17H,2-6,9-11,14H2,1H3
• InChIKey: VLQIPPLRZSMMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19999643
• LogD (pH = 7.4): 1.3579571
• Log P: 3.0375402
• 摩尔折射率: 101.0313 cm^3
• 极化性: 39.67504 Å^3
• 极化表面积: 36.44 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: 2.61
• LOG S: -4.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3