4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-3-methoxy-N-methylbenzamide

• ChemBase编号: 599578
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN2O4/c1-16(27)26-12-10-20(11-13-26)30-21-9-6-18(14-22(21)29-3)23(28)25(2)15-17-4-7-19(24)8-5-17/h4-9,14,20H,10-13,15H2,1-3H3
• InChIKey: WQZVWCZIJVJWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-3-methoxy-N-methylbenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-3-methoxy-N-methylbenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(4-fluorobenzyl)-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.076771
• LogD (pH = 7.4): 2.0767713
• Log P: 2.0767713
• 摩尔折射率: 112.4075 cm^3
• 极化性: 42.691254 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5