2-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 608422
• 分子式: C23H28F2N2O4
• 平均质量: 434.4762264
• 单一同位素质量: 434.20171383
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c(c(F)ccc2)F)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1F)F)C(=O)NCCOC
• InChI: InChI=1S/C23H28F2N2O4/c1-29-13-10-26-23(28)19-7-6-18(30-2)14-21(19)31-17-8-11-27(12-9-17)15-16-4-3-5-20(24)22(16)25/h3-7,14,17H,8-13,15H2,1-2H3,(H,26,28)
• InChIKey: PYERWAPVDJNSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(2,3-difluorobenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2843641
• LogD (pH = 7.4): 2.5964592
• Log P: 2.7219272
• 摩尔折射率: 114.4995 cm^3
• 极化性: 43.399273 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7