N-{2-[1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 563458
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(CC(=O)NCc2c(F)cccc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCNC(=O)C)NCc1ccccc1F
• InChI: InChI=1S/C18H26FN3O2/c1-14(23)20-10-9-16-7-4-5-11-22(16)13-18(24)21-12-15-6-2-3-8-17(15)19/h2-3,6,8,16H,4-5,7,9-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: BCCACCFEMMAAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidin-2-yl]ethyl}acetamide
• 别名: 2-{2-[2-(acetylamino)ethyl]-1-piperidinyl}-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.762753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0891483
• LogD (pH = 7.4): 0.56514364
• Log P: 0.944017
• 摩尔折射率: 91.6918 cm^3
• 极化性: 35.31131 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7