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

• ChemBase编号: 729235
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-22(18-6-3-2-4-7-18)15-20(25)12-5-13-23(19(20)24)14-16-8-10-17(21)11-9-16/h8-11,18,25H,2-7,12-15H2,1H3
• InChIKey: OWRUKVOHGJXBFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4859018
• LogD (pH = 7.4): 0.3815285
• Log P: 2.9786177
• 摩尔折射率: 97.0748 cm^3
• 极化性: 37.661488 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: -2.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5