3-[(cycloheptylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 642818
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1CCCCCC1
• InChI: InChI=1S/C20H29FN2O2/c21-17-10-8-16(9-11-17)14-23-13-5-12-20(25,19(23)24)15-22-18-6-3-1-2-4-7-18/h8-11,18,22,25H,1-7,12-15H2
• InChIKey: GDACGSKOGXGKMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16578376
• LogD (pH = 7.4): 0.6933748
• Log P: 3.0401382
• 摩尔折射率: 96.3811 cm^3
• 极化性: 37.661488 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: 3.82
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5