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

• ChemBase编号: 380027
• 分子式: C25H37FN2O2
• 平均质量: 416.5718832
• 单一同位素质量: 416.28390665
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)CC1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CC1CCCC1
• InChI: InChI=1S/C25H37FN2O2/c26-24-10-4-3-8-22(24)18-27-13-11-21(12-14-27)17-28(19-23-9-5-15-30-23)25(29)16-20-6-1-2-7-20/h3-4,8,10,20-21,23H,1-2,5-7,9,11-19H2
• InChIKey: XBEOVSXJHOJIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-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): 1.558012
• LogD (pH = 7.4): 3.3245986
• Log P: 4.04777
• 摩尔折射率: 118.7884 cm^3
• 极化性: 46.205963 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: 4.86
• LOG S: -4.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8