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

• ChemBase编号: 846524
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c21-18-11-6-5-8-16(18)14-23-13-7-12-20(25,19(23)24)15-22-17-9-3-1-2-4-10-17/h5-6,8,11,17,22,25H,1-4,7,9-10,12-15H2
• InChIKey: IVMHBYFNTJPTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16578376
• LogD (pH = 7.4): 0.6933749
• Log P: 3.0401382
• 摩尔折射率: 96.3811 cm^3
• 极化性: 37.66134 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: -3.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5