N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 472422
• 分子式: C27H28F2N2O4
• 平均质量: 482.5190264
• 单一同位素质量: 482.20171383
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3occc3)C)Cc3cc(OC)ccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C27H28F2N2O4/c1-30(27(33)24-10-5-15-35-24)23(17-18-6-3-7-20(16-18)34-2)19-11-13-31(14-12-19)26(32)21-8-4-9-22(28)25(21)29/h3-10,15-16,19,23H,11-14,17H2,1-2H3
• InChIKey: UUNJNLSEIYATLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1005945
• LogD (pH = 7.4): 4.1005945
• Log P: 4.1005945
• 摩尔折射率: 128.4653 cm^3
• 极化性: 47.97129 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.71
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6