2-(2-chloro-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 737775
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H25ClN2O3/c1-2-6-18(13-22)7-3-8-21(12-18)10-14-4-5-16(15(19)9-14)24-11-17(20)23/h2,4-5,9,22H,1,3,6-8,10-13H2,(H2,20,23)
• InChIKey: UAYILQCQUAXTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48322123
• LogD (pH = 7.4): 1.2737701
• Log P: 1.9297746
• 摩尔折射率: 95.808 cm^3
• 极化性: 37.37959 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8