N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(oxolan-3-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 855631
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC2CCOC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC1COCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O2/c26-21-3-1-2-19(16-21)8-12-27-25(30)17-20-4-6-24(7-5-20)29-13-9-22(10-14-29)28-23-11-15-31-18-23/h1-7,16,22-23,28H,8-15,17-18H2,(H,27,30)
• InChIKey: WRMBRCSEFOKFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(oxolan-3-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-{4-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl}acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-{4-[4-(tetrahydro-3-furanylamino)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37527725
• LogD (pH = 7.4): 0.53120506
• Log P: 2.8365922
• 摩尔折射率: 121.8636 cm^3
• 极化性: 46.618908 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -5.09
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8