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

• ChemBase编号: 734663
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20-11-5-4-7-16(20)9-10-18(23)21(12-13-22)14-15-6-2-3-8-17(15)19/h2-3,6,8,16,22H,4-5,7,9-14H2,1H3
• InChIKey: VPYNBKZGVJGEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-3-(1-methyl-2-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): -0.9728027
• LogD (pH = 7.4): 0.39168152
• Log P: 2.3827853
• 摩尔折射率: 94.6646 cm^3
• 极化性: 36.916866 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: 2.81
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7