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

• ChemBase编号: 501915
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N(C(=O)COc1ccccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)COc1ccccc1
• InChI: InChI=1S/C26H33FN2O3/c27-25-11-5-4-7-22(25)18-28-14-12-21(13-15-28)17-29(19-24-10-6-16-31-24)26(30)20-32-23-8-2-1-3-9-23/h1-5,7-9,11,21,24H,6,10,12-20H2
• InChIKey: RZGHNUZHACTYMB-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-phenoxyacetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-phenoxy-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.560215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2173826
• LogD (pH = 7.4): 2.983967
• Log P: 3.7071383
• 摩尔折射率: 123.5742 cm^3
• 极化性: 48.00025 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9