3-{[cyclohexyl(methyl)amino]methyl}-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 660233
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c1-22(17-9-3-2-4-10-17)15-20(25)12-7-13-23(19(20)24)14-16-8-5-6-11-18(16)21/h5-6,8,11,17,25H,2-4,7,9-10,12-15H2,1H3
• InChIKey: ZDZRWTNTATURDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4859018
• LogD (pH = 7.4): 0.38152853
• Log P: 2.9786177
• 摩尔折射率: 97.0748 cm^3
• 极化性: 37.66134 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -2.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5