4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3-fluorophenyl)ethyl]-3-methoxybenzamide

• ChemBase编号: 715403
• 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)NCCc3cc(F)ccc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O4/c1-16(27)26-12-9-20(10-13-26)30-21-7-6-18(15-22(21)29-2)23(28)25-11-8-17-4-3-5-19(24)14-17/h3-7,14-15,20H,8-13H2,1-2H3,(H,25,28)
• InChIKey: CHIQFDHIDWTBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3-fluorophenyl)ethyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3-fluorophenyl)ethyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(3-fluorophenyl)ethyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.700514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.141756
• LogD (pH = 7.4): 2.1417563
• Log P: 2.1417563
• 摩尔折射率: 112.2658 cm^3
• 极化性: 42.693478 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6