2-(3-fluorophenyl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 569719
• 分子式: C26H32F2N2O2
• 平均质量: 442.5412864
• 单一同位素质量: 442.24318471
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H32F2N2O2/c27-23-7-3-5-21(15-23)16-26(31)30(19-24-8-4-14-32-24)17-20-10-12-29(13-11-20)18-22-6-1-2-9-25(22)28/h1-3,5-7,9,15,20,24H,4,8,10-14,16-19H2
• InChIKey: YMCSNAOFVUIEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(3-fluorophenyl)-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): 1.6775206
• LogD (pH = 7.4): 3.4441054
• Log P: 4.1672764
• 摩尔折射率: 122.5504 cm^3
• 极化性: 46.984066 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: 4.63
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8