5-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-2-methoxyphenol

• ChemBase编号: 686926
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O3/c1-25-18-8-7-13(10-17(18)23)19(24)22-9-3-6-16(12-22)21-15-5-2-4-14(20)11-15/h2,4-5,7-8,10-11,16,21,23H,3,6,9,12H2,1H3
• InChIKey: PFMLSJHWZKCHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-2-methoxyphenol
• IUPAC传统名: 5-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-2-methoxyphenol
• 别名: 5-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.267472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6843967
• LogD (pH = 7.4): 2.6868522
• Log P: 2.6927671
• 摩尔折射率: 95.0843 cm^3
• 极化性: 35.185455 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4