N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 590842
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(N1CC(CC=C)(CO)CCC1)NCc1c(F)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c1-2-8-17(13-21)9-5-10-20(12-17)16(22)19-11-14-6-3-4-7-15(14)18/h2-4,6-7,21H,1,5,8-13H2,(H,19,22)
• InChIKey: ACQQSMIXRRKLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449772
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.072087
• LogD (pH = 7.4): 2.0720873
• Log P: 2.0720873
• 摩尔折射率: 84.6942 cm^3
• 极化性: 32.243996 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5