2-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 431151
• 分子式: C24H31FN2O5
• 平均质量: 446.5117432
• 单一同位素质量: 446.22170032
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c(cc(cc2)OC)F)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1F)OC)OC
• InChI: InChI=1S/C24H31FN2O5/c1-29-13-10-26-24(28)21-7-6-20(31-3)15-23(21)32-18-8-11-27(12-9-18)16-17-4-5-19(30-2)14-22(17)25/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,26,28)
• InChIKey: VQTVDABZXJWJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6818432
• LogD (pH = 7.4): 2.193572
• Log P: 2.421554
• 摩尔折射率: 120.7463 cm^3
• 极化性: 46.222076 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.94
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7