N-ethyl-2-hydroxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 705666
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CO
• Canonical SMILES: CCN(C(=O)CO)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C19H30N2O3/c1-3-21(19(23)15-22)14-17-7-5-10-20(13-17)11-9-16-6-4-8-18(12-16)24-2/h4,6,8,12,17,22H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: SAWWLVXYVVSTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-hydroxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-ethyl-2-hydroxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N-ethyl-2-hydroxy-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.632843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8062932
• LogD (pH = 7.4): -0.1689486
• Log P: 1.3410504
• 摩尔折射率: 96.7112 cm^3
• 极化性: 37.491615 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8