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

• ChemBase编号: 509258
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCCN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-17-7-12-24(13-8-17)14-10-23-16-21(27)9-2-11-25(20(21)26)15-18-3-5-19(22)6-4-18/h3-6,17,23,27H,2,7-16H2,1H3
• InChIKey: KACPXFZYBFWELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3541108
• LogD (pH = 7.4): 0.21677226
• Log P: 1.9523288
• 摩尔折射率: 105.4756 cm^3
• 极化性: 41.028664 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7