3-[(cyclohexylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 559227
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c20-17-10-5-4-7-15(17)13-22-12-6-11-19(24,18(22)23)14-21-16-8-2-1-3-9-16/h4-5,7,10,16,21,24H,1-3,6,8-9,11-14H2
• InChIKey: NVCFRYYNKNVPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6016197
• LogD (pH = 7.4): 0.33557898
• Log P: 2.5955696
• 摩尔折射率: 91.7801 cm^3
• 极化性: 35.823353 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.26
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5