N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 365646
• 分子式: C26H32F2N2O4
• 平均质量: 474.5400864
• 单一同位素质量: 474.23301395
• SMILES: C(N(C(=O)CC)C)(Cc1c(cc(cc1)F)F)C1CCN(C(=O)COc2c(OC)cccc2)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)COc1ccccc1OC)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C26H32F2N2O4/c1-4-25(31)29(2)22(15-19-9-10-20(27)16-21(19)28)18-11-13-30(14-12-18)26(32)17-34-24-8-6-5-7-23(24)33-3/h5-10,16,18,22H,4,11-15,17H2,1-3H3
• InChIKey: RTHVCJCNLBLAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2-methoxyphenoxy)acetyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.582064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5494382
• LogD (pH = 7.4): 3.5494385
• Log P: 3.5494385
• 摩尔折射率: 125.3224 cm^3
• 极化性: 48.121574 Å^3
• 极化表面积: 59.08 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: 3.09
• LOG S: -4.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7