2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 820128
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H24N2O4/c1-2-8-18(13-21)9-3-10-20(12-18)17(23)14-4-6-15(7-5-14)24-11-16(19)22/h2,4-7,21H,1,3,8-13H2,(H2,19,22)
• InChIKey: PMSLNMRJKMFYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.661092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6823254
• LogD (pH = 7.4): 0.68232566
• Log P: 0.68232566
• 摩尔折射率: 91.3323 cm^3
• 极化性: 34.970985 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.14
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7