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

• ChemBase编号: 328304
• 分子式: C26H28F2N2OS
• 平均质量: 454.5751264
• 单一同位素质量: 454.18904097
• SMILES: C(=O)(N(C(C1CCN(Cc2c(c(F)ccc2)F)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc(c1F)F)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C26H28F2N2OS/c1-29(26(31)24-11-6-16-32-24)23(17-19-7-3-2-4-8-19)20-12-14-30(15-13-20)18-21-9-5-10-22(27)25(21)28/h2-11,16,20,23H,12-15,17-18H2,1H3
• InChIKey: WEVPGKHTEHJNCK-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-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(2,3-difluorobenzyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8449922
• LogD (pH = 7.4): 5.4457593
• Log P: 5.754305
• 摩尔折射率: 126.172 cm^3
• 极化性: 47.698246 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7