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

• ChemBase编号: 764302
• 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(Cc3c(OC)cccc3)CC2)C)c(occ1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3/c1-20-24(14-17-34-20)28(32)30(2)26(18-22-8-4-6-10-25(22)29)21-12-15-31(16-13-21)19-23-9-5-7-11-27(23)33-3/h4-11,14,17,21,26H,12-13,15-16,18-19H2,1-3H3
• InChIKey: BJDBAPOORBDEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-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): 2.1215444
• LogD (pH = 7.4): 3.8900795
• Log P: 4.880857
• 摩尔折射率: 133.192 cm^3
• 极化性: 50.52027 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: -4.41
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7