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

• ChemBase编号: 763328
• 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(CC1)NCCc1occc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1ccco1)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H32FN3O2/c28-23-4-1-3-21(19-23)10-14-30-27(32)20-22-6-8-25(9-7-22)31-16-12-24(13-17-31)29-15-11-26-5-2-18-33-26/h1-9,18-19,24,29H,10-17,20H2,(H,30,32)
• InChIKey: BHFFMQNDLZZHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5706165
• LogD (pH = 7.4): 1.5042952
• Log P: 3.7800453
• 摩尔折射率: 130.1224 cm^3
• 极化性: 49.35317 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.28
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 10