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

• ChemBase编号: 593951
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N(C2CCOCC2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(C1CCOCC1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H36FN3O2/c1-30(25-12-17-33-18-13-25)24-10-15-31(16-11-24)26-7-5-22(6-8-26)20-27(32)29-14-9-21-3-2-4-23(28)19-21/h2-8,19,24-25H,9-18,20H2,1H3,(H,29,32)
• InChIKey: BSSOOWLZZUSDGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21211645
• LogD (pH = 7.4): 0.3755081
• Log P: 3.2796
• 摩尔折射率: 132.0237 cm^3
• 极化性: 50.301003 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.62
• LOG S: -5.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8