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

• ChemBase编号: 566531
• 分子式: C27H32FN3O2
• 平均质量: 449.5602832
• 单一同位素质量: 449.2478555
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NCc2oc(cc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1ccc(o1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H32FN3O2/c1-20-5-10-26(33-20)19-30-24-12-15-31(16-13-24)25-8-6-22(7-9-25)18-27(32)29-14-11-21-3-2-4-23(28)17-21/h2-10,17,24,30H,11-16,18-19H2,1H3,(H,29,32)
• InChIKey: JWJUIOIZKGCRFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.078432
• LogD (pH = 7.4): 2.7501163
• Log P: 3.919647
• 摩尔折射率: 130.4067 cm^3
• 极化性: 49.35086 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.63
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 9