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

• ChemBase编号: 742772
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N(C(=O)C(=O)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c1-16(25)21(26)24(15-19-6-4-12-27-19)13-17-8-10-23(11-9-17)14-18-5-2-3-7-20(18)22/h2-3,5,7,17,19H,4,6,8-15H2,1H3
• InChIKey: MPBXQEBXLTYVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-2-oxo-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.732145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64950556
• LogD (pH = 7.4): 2.210829
• Log P: 2.4794545
• 摩尔折射率: 102.9581 cm^3
• 极化性: 39.66603 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7