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

• ChemBase编号: 359516
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-15-7-11-21(12-8-15)14-19(24)9-4-10-22(18(19)23)13-16-5-2-3-6-17(16)20/h2-3,5-6,15,24H,4,7-14H2,1H3
• InChIKey: GIMJFPJHNATEMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0806167
• LogD (pH = 7.4): 0.16474217
• Log P: 2.3167322
• 摩尔折射率: 92.7512 cm^3
• 极化性: 35.823353 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4