3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 625503
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(Cc2ccc(F)cc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c1-27-14-13-24-10-2-9-21(26,20(24)25)16-23-11-7-18(8-12-23)15-17-3-5-19(22)6-4-17/h3-6,18,26H,2,7-16H2,1H3
• InChIKey: SNOKGXYZFXMWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[4-(4-fluorobenzyl)piperidin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2703087
• LogD (pH = 7.4): -0.0134628145
• Log P: 2.1236563
• 摩尔折射率: 103.8781 cm^3
• 极化性: 40.137466 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.67
• LOG S: -4.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7