N-[(2-fluorophenyl)methyl]-2-{[3-(pyrrolidin-1-yl)propyl]amino}acetamide

• ChemBase编号: 609606
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: N1(CCCNCC(=O)NCc2c(F)cccc2)CCCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCCN1CCCC1
• InChI: InChI=1S/C16H24FN3O/c17-15-7-2-1-6-14(15)12-19-16(21)13-18-8-5-11-20-9-3-4-10-20/h1-2,6-7,18H,3-5,8-13H2,(H,19,21)
• InChIKey: QZCUTPBCFFYLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[3-(pyrrolidin-1-yl)propyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[3-(pyrrolidin-1-yl)propyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-[(3-pyrrolidin-1-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.886462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0698133
• LogD (pH = 7.4): -1.7899965
• Log P: 1.0534151
• 摩尔折射率: 82.7514 cm^3
• 极化性: 31.925512 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.11
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8