N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 708105
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1oc(cc1C)CNC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H31FN4O2/c1-19-15-25(33-30-19)18-29-23-10-13-31(14-11-23)24-7-5-21(6-8-24)17-26(32)28-12-9-20-3-2-4-22(27)16-20/h2-8,15-16,23,29H,9-14,17-18H2,1H3,(H,28,32)
• InChIKey: ZCYLEMKYEOFBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5163041
• LogD (pH = 7.4): 2.259998
• Log P: 3.0757556
• 摩尔折射率: 128.7771 cm^3
• 极化性: 48.471302 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.23
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9