4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxybenzamide

• ChemBase编号: 442186
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3c(ccc(c3)F)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C23H27FN2O4/c1-15-4-6-19(24)12-18(15)14-25-23(28)17-5-7-21(22(13-17)29-3)30-20-8-10-26(11-9-20)16(2)27/h4-7,12-13,20H,8-11,14H2,1-3H3,(H,25,28)
• InChIKey: WREYCYSHMMXKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(5-fluoro-2-methylbenzyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.653722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3665164
• LogD (pH = 7.4): 2.3665166
• Log P: 2.3665166
• 摩尔折射率: 112.552 cm^3
• 极化性: 42.61667 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.96
• LOG S: -5.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5