N-[2-(4-fluorophenyl)-1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 542815
• 分子式: C24H31FN2O4
• 平均质量: 430.5123432
• 单一同位素质量: 430.2267857
• SMILES: N1(C(=O)CCc2occc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccco1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN2O4/c1-26(24(29)17-30-2)22(16-18-5-7-20(25)8-6-18)19-11-13-27(14-12-19)23(28)10-9-21-4-3-15-31-21/h3-8,15,19,22H,9-14,16-17H2,1-2H3
• InChIKey: UHXAWHAVOBXOEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3560944
• LogD (pH = 7.4): 2.3560944
• Log P: 2.3560944
• 摩尔折射率: 116.375 cm^3
• 极化性: 44.640793 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.96
• LOG S: -3.13
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8