2-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide

• ChemBase编号: 473207
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC(=O)N)CC2OCCC2)CC1
• Canonical SMILES: NC(=O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H30FN3O2/c21-19-6-2-1-4-17(19)13-23-9-7-16(8-10-23)12-24(15-20(22)25)14-18-5-3-11-26-18/h1-2,4,6,16,18H,3,5,7-15H2,(H2,22,25)
• InChIKey: FSRWCUHZEUBRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• IUPAC传统名: 2-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• 别名: N~2~-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 16.271206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2946236
• LogD (pH = 7.4): 0.12983942
• Log P: 1.6343812
• 摩尔折射率: 101.2477 cm^3
• 极化性: 39.261665 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8