N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 733911
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C22H28N2O3/c1-24(13-14-27-21-7-3-6-20(15-21)26-2)22(25)18-10-8-17(9-11-18)19-5-4-12-23-16-19/h3,6-11,15,19,23H,4-5,12-14,16H2,1-2H3
• InChIKey: LZRMKNYWHQHTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.43442598
• Log P: 2.9406352
• 摩尔折射率: 107.2892 cm^3
• 极化性: 41.399475 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2776933

Provided by Chembridge

• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1