4-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methoxybenzamide

• ChemBase编号: 774183
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCC(CN(C)C)(C)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C22H35N3O4/c1-16(26)25-11-9-18(10-12-25)29-19-8-7-17(13-20(19)28-6)21(27)23-14-22(2,3)15-24(4)5/h7-8,13,18H,9-12,14-15H2,1-6H3,(H,23,27)
• InChIKey: AKOUFBGSJGOAAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.294759
• LogD (pH = 7.4): -0.8771876
• Log P: 1.0361996
• 摩尔折射率: 114.3256 cm^3
• 极化性: 44.151394 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6