2-(3-fluorophenyl)-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 497426
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(N(Cc2nocc2)C)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)N(Cc1nocc1)C
• InChI: InChI=1S/C24H27FN4O2/c1-28(17-21-11-14-31-27-21)22-9-12-29(13-10-22)23-7-5-20(6-8-23)26-24(30)16-18-3-2-4-19(25)15-18/h2-8,11,14-15,22H,9-10,12-13,16-17H2,1H3,(H,26,30)
• InChIKey: NASXYQZZCROZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-(4-{4-[(3-isoxazolylmethyl)(methyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3884299
• LogD (pH = 7.4): 3.0717778
• Log P: 3.4933383
• 摩尔折射率: 121.2714 cm^3
• 极化性: 44.861015 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.18
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7