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

• ChemBase编号: 753075
• 分子式: C23H28ClFN2O4
• 平均质量: 450.9308232
• 单一同位素质量: 450.17216329
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)Cl)F)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(c(c1)F)Cl)OC
• InChI: InChI=1S/C23H28ClFN2O4/c1-29-12-9-26-23(28)19-5-4-18(30-2)14-22(19)31-17-7-10-27(11-8-17)15-16-3-6-20(24)21(25)13-16/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,26,28)
• InChIKey: WEYJBHBQEDCOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(4-chloro-3-fluorobenzyl)-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): 1.7348489
• LogD (pH = 7.4): 3.0549238
• Log P: 3.18327
• 摩尔折射率: 119.0879 cm^3
• 极化性: 45.61574 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: 3.78
• LOG S: -4.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7