N-[2-(2-fluorophenyl)-1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 717379
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3ccc(cc3)OC)CC2)C)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3/c1-20-25(14-17-34-20)28(32)30(2)27(18-23-6-4-5-7-26(23)29)22-12-15-31(16-13-22)19-21-8-10-24(33-3)11-9-21/h4-11,14,17,22,27H,12-13,15-16,18-19H2,1-3H3
• InChIKey: PSOVUJJZPBZYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(4-methoxybenzyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0006888
• LogD (pH = 7.4): 3.7509224
• Log P: 4.880857
• 摩尔折射率: 133.192 cm^3
• 极化性: 50.520027 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.27
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7