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

• ChemBase编号: 518347
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N(C(=O)CCO)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN2O3/c22-20-6-2-1-4-18(20)15-23-10-7-17(8-11-23)14-24(21(26)9-12-25)16-19-5-3-13-27-19/h1-2,4,6,17,19,25H,3,5,7-16H2
• InChIKey: RVYBSGKJBGUNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.771116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87975645
• LogD (pH = 7.4): 0.88682824
• Log P: 1.6099994
• 摩尔折射率: 104.0137 cm^3
• 极化性: 40.209335 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8