N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide

• ChemBase编号: 339118
• 分子式: C28H36F2N2O2
• 平均质量: 470.5944464
• 单一同位素质量: 470.27448484
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2c(c(F)ccc2)F)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)Cc1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C28H36F2N2O2/c1-2-32(28(33)23-13-17-34-18-14-23)26(19-21-7-4-3-5-8-21)22-11-15-31(16-12-22)20-24-9-6-10-25(29)27(24)30/h3-10,22-23,26H,2,11-20H2,1H3
• InChIKey: ADINYYJHBBHFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide
• 别名: N-{1-[1-(2,3-difluorobenzyl)-4-piperidinyl]-2-phenylethyl}-N-ethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.855748
• LogD (pH = 7.4): 4.456517
• Log P: 4.765063
• 摩尔折射率: 132.1109 cm^3
• 极化性: 50.659092 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7