N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 388939
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H30N2O2/c1-16-6-8-17(9-7-16)15-21(13-14-22)19(23)11-10-18-5-3-4-12-20(18)2/h6-9,18,22H,3-5,10-15H2,1-2H3
• InChIKey: ZUZAVEFGNBTCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-(4-methylbenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.063426
• LogD (pH = 7.4): 0.30105823
• Log P: 2.292162
• 摩尔折射率: 94.901 cm^3
• 极化性: 36.817795 Å^3
• 极化表面积: 43.78 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: 2.67
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7