N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 497765
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(CC(CC=C)(CO)CCC1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2/c1-2-8-18(14-22)9-5-10-21(13-18)12-17(23)20-11-15-6-3-4-7-16(15)19/h2-4,6-7,22H,1,5,8-14H2,(H,20,23)
• InChIKey: HEZUVYIGCHMAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• 别名: 2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 89.6531 cm^3
• 极化性: 34.46444 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.640197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18611324
• LogD (pH = 7.4): 1.4692461
• Log P: 1.8497792

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.5