N-[2-(dimethylamino)ethyl]-3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 854698
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(cc(C(=O)NCCN(C)C)ccc1OC)OC1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(C)ccc1C)C(=O)NCCN(C)C
• InChI: InChI=1S/C26H37N3O3/c1-19-6-7-20(2)22(16-19)18-29-13-10-23(11-14-29)32-25-17-21(8-9-24(25)31-5)26(30)27-12-15-28(3)4/h6-9,16-17,23H,10-15,18H2,1-5H3,(H,27,30)
• InChIKey: QMJHLPPNBQENND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(2,5-dimethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4207215
• LogD (pH = 7.4): 1.0164725
• Log P: 3.5289862
• 摩尔折射率: 131.1247 cm^3
• 极化性: 50.219494 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.94
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7