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

• ChemBase编号: 438584
• 分子式: C23H35FN2O2
• 平均质量: 390.5346032
• 单一同位素质量: 390.26825659
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CC1CCCC1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H35FN2O2/c1-28-15-14-26(23(27)16-19-6-2-3-7-19)17-20-10-12-25(13-11-20)18-21-8-4-5-9-22(21)24/h4-5,8-9,19-20H,2-3,6-7,10-18H2,1H3
• InChIKey: MRAFUSHNKKVWBF-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-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• 别名: 2-cyclopentyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0924484
• LogD (pH = 7.4): 2.859034
• Log P: 3.5822053
• 摩尔折射率: 111.5772 cm^3
• 极化性: 43.251705 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8