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

• ChemBase编号: 371439
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)CCC1CN(CCC1)C
• Canonical SMILES: OCCN(C(=O)CCC1CCCN(C1)C)Cc1ccccc1C
• InChI: InChI=1S/C19H30N2O2/c1-16-6-3-4-8-18(16)15-21(12-13-22)19(23)10-9-17-7-5-11-20(2)14-17/h3-4,6,8,17,22H,5,7,9-15H2,1-2H3
• InChIKey: IKJVJKDGGASWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0810746
• LogD (pH = 7.4): 0.46798924
• Log P: 2.162606
• 摩尔折射率: 95.0308 cm^3
• 极化性: 36.818058 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: 2.54
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7