N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride

• ChemBase编号: 185983
• 分子式: C27H39ClN2O3
• 平均质量: 475.06316
• 单一同位素质量: 474.2649208
• SMILES: C1(CC(N(CC1C)C)C)(CCN(C(=O)C)Cc1cc(c(cc1)OC)OC)c1ccccc1.Cl
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC1(CC(C)N(CC1C)C)c1ccccc1.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-20-18-28(4)21(2)17-27(20,24-10-8-7-9-11-24)14-15-29(22(3)30)19-23-12-13-25(31-5)26(16-23)32-6;/h7-13,16,20-21H,14-15,17-19H2,1-6H3;1H
• InChIKey: WHLDUMYRCYKZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride

登记号

• PubChem SID: 164241893
• PubChem CID: 52993444

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46956766
• LogD (pH = 7.4): 1.5977548
• Log P: 3.895615
• 摩尔折射率: 130.2059 cm^3
• 极化性: 50.915287 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Diastereomers, Rotamers
• 分类: Derivatives & analogs of Natural Compounds