N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 622992
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-3-4-7-22(18)17-25(14-15-27-2)23(26)20-11-9-19(10-12-20)21-8-5-13-24-16-21/h3-4,6-7,9-12,21,24H,5,8,13-17H2,1-2H3
• InChIKey: ZARFCQGHYPVQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42686883
• LogD (pH = 7.4): 1.1392953
• Log P: 3.645176
• 摩尔折射率: 110.9711 cm^3
• 极化性: 42.514206 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7