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

• ChemBase编号: 620929
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: N(C(=O)CNC(=O)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O3/c1-17(27)24-13-22(28)26(16-20-6-4-12-29-20)14-18-8-10-25(11-9-18)15-19-5-2-3-7-21(19)23/h2-3,5,7,18,20H,4,6,8-16H2,1H3,(H,24,27)
• InChIKey: PWGVYYFXROZCCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.404804
• LogD (pH = 7.4): 0.3617796
• Log P: 1.0849515
• 摩尔折射率: 110.4156 cm^3
• 极化性: 42.650177 Å^3
• 极化表面积: 61.88 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: 2.35
• LOG S: -2.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8