2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol

• ChemBase编号: 676044
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C19H21FN2O2/c1-13-5-2-9-17(18(13)23)19(24)22-10-4-8-16(12-22)21-15-7-3-6-14(20)11-15/h2-3,5-7,9,11,16,21,23H,4,8,10,12H2,1H3
• InChIKey: NJZTXCNBSFPKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol
• IUPAC传统名: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol
• 别名: 2-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.550696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0051813
• LogD (pH = 7.4): 3.984304
• Log P: 4.0138597
• 摩尔折射率: 93.6623 cm^3
• 极化性: 34.410652 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3