2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide

• ChemBase编号: 445990
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(C(=O)NCC(CN(C)C)(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(CN(C)C)(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O4/c1-16(26)25-11-9-17(10-12-25)29-20-8-7-18(28-6)13-19(20)21(27)23-14-22(2,3)15-24(4)5/h7-8,13,17H,9-12,14-15H2,1-6H3,(H,23,27)
• InChIKey: XCYVXDNMKRADMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.720585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2947586
• LogD (pH = 7.4): -0.8771871
• Log P: 1.0361996
• 摩尔折射率: 114.3256 cm^3
• 极化性: 44.151688 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: 1.17
• LOG S: -2.22
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6