N-[2-(4-chlorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 369376
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(CC(CC=C)(CO)CCC1)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-2-9-19(15-23)10-3-12-22(14-19)13-18(24)21-11-8-16-4-6-17(20)7-5-16/h2,4-7,23H,1,3,8-15H2,(H,21,24)
• InChIKey: YUKRNPIGKLSNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• 别名: 2-[3-allyl-3-(hydroxymethyl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.761268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.357825
• LogD (pH = 7.4): 2.0799706
• Log P: 2.5997832
• 摩尔折射率: 98.9965 cm^3
• 极化性: 38.512123 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.49
• LOG S: -4.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8