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

• ChemBase编号: 705756
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O3/c1-23-11-8-19(26,9-12-23)14-22-15-20(27)7-2-10-24(18(20)25)13-16-3-5-17(21)6-4-16/h3-6,22,26-27H,2,7-15H2,1H3
• InChIKey: CDBVTYHWOCRURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.7819467
• LogD (pH = 7.4): -2.7313669
• Log P: 0.05677191
• 摩尔折射率: 102.3989 cm^3
• 极化性: 39.832047 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6