N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 608464
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCOC)CCC1CN(CCC1)C
• Canonical SMILES: COCCN(C(=O)CCC1CCCN(C1)C)Cc1ccccc1C
• InChI: InChI=1S/C20H32N2O2/c1-17-7-4-5-9-19(17)16-22(13-14-24-3)20(23)11-10-18-8-6-12-21(2)15-18/h4-5,7,9,18H,6,8,10-16H2,1-3H3
• InChIKey: LSLKXRNHBAPIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43794805
• LogD (pH = 7.4): 1.1111157
• Log P: 2.8057325
• 摩尔折射率: 99.782 cm^3
• 极化性: 38.735664 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8