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

• ChemBase编号: 823345
• 分子式: C26H33FN2O2
• 平均质量: 424.5508232
• 单一同位素质量: 424.25260653
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C26H33FN2O2/c27-25-11-5-4-9-23(25)19-28-14-12-22(13-15-28)18-29(20-24-10-6-16-31-24)26(30)17-21-7-2-1-3-8-21/h1-5,7-9,11,22,24H,6,10,12-20H2
• InChIKey: GUPIQXSZHQLKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5348188
• LogD (pH = 7.4): 3.3014033
• Log P: 4.0245748
• 摩尔折射率: 122.334 cm^3
• 极化性: 47.318577 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.49
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8