N-[2-(4-fluorophenoxy)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 432014
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1c(Oc2ccc(F)cc2)cccc1
• Canonical SMILES: OCC1CN(CCN1C)C(=O)Nc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-22-10-11-23(12-15(22)13-24)19(25)21-17-4-2-3-5-18(17)26-16-8-6-14(20)7-9-16/h2-9,15,24H,10-13H2,1H3,(H,21,25)
• InChIKey: GNWSSQMOEASKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• 别名: N-[2-(4-fluorophenoxy)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.752721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85157657
• LogD (pH = 7.4): 2.0841243
• Log P: 2.1845365
• 摩尔折射率: 97.8609 cm^3
• 极化性: 36.978596 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4