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

• ChemBase编号: 443877
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCc3ccc(Cl)cc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O4/c1-16(27)26-13-10-20(11-14-26)30-21-8-5-18(15-22(21)29-2)23(28)25-12-9-17-3-6-19(24)7-4-17/h3-8,15,20H,9-14H2,1-2H3,(H,25,28)
• InChIKey: BMTWGGDGBKLGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(4-chlorophenyl)ethyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(4-chlorophenyl)ethyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(4-chlorophenyl)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): 2.6030989
• LogD (pH = 7.4): 2.603099
• Log P: 2.603099
• 摩尔折射率: 116.8542 cm^3
• 极化性: 44.888367 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: 2.21
• LOG S: -5.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6