4-[(1-acetylpiperidin-4-yl)oxy]-N-(cyclohexylmethyl)-3-methoxybenzamide

• ChemBase编号: 447982
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCC3CCCCC3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C22H32N2O4/c1-16(25)24-12-10-19(11-13-24)28-20-9-8-18(14-21(20)27-2)22(26)23-15-17-6-4-3-5-7-17/h8-9,14,17,19H,3-7,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: AMVJXIZFFQREDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.100203
• LogD (pH = 7.4): 2.1002033
• Log P: 2.1002033
• 摩尔折射率: 108.4268 cm^3
• 极化性: 41.89922 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: 2.05
• LOG S: -4.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5