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

• ChemBase编号: 567114
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N(C(=O)COC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN2O3/c1-26-16-21(25)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,4,6,8-16H2,1H3
• InChIKey: XHOYGCURVJJWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.810427
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47364253
• LogD (pH = 7.4): 1.292942
• Log P: 2.0161133
• 摩尔折射率: 104.0655 cm^3
• 极化性: 40.2804 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8