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

• ChemBase编号: 613292
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H29N3O4/c1-14(23)22-10-7-16(8-11-22)26-18-13-15(5-6-17(18)25-4)19(24)20-9-12-21(2)3/h5-6,13,16H,7-12H2,1-4H3,(H,20,24)
• InChIKey: XEOCSQDPZIPXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8832145
• LogD (pH = 7.4): -1.1346378
• Log P: 0.0045646317
• 摩尔折射率: 100.7009 cm^3
• 极化性: 38.63874 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7