3-({[(1-acetylpiperidin-4-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 333547
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3/c1-16(26)24-11-7-17(8-12-24)13-23-15-21(28)9-2-10-25(20(21)27)14-18-3-5-19(22)6-4-18/h3-6,17,23,28H,2,7-15H2,1H3
• InChIKey: LKEIQMLWWNMLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-acetylpiperidin-4-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(1-acetylpiperidin-4-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(1-acetyl-4-piperidinyl)methyl]amino}methyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.457297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6498017
• LogD (pH = 7.4): -1.4941407
• Log P: 0.51060027
• 摩尔折射率: 105.3062 cm^3
• 极化性: 40.744816 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.83
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6