1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 411442
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-16(2)23-12-10-22(11-13-23)15-20(26)8-3-9-24(19(20)25)14-17-4-6-18(21)7-5-17/h4-7,16,26H,3,8-15H2,1-2H3
• InChIKey: IJDZMGNSGDEPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(4-isopropylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-[(4-isopropyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2560339
• LogD (pH = 7.4): 0.43823618
• Log P: 1.7998496
• 摩尔折射率: 101.2781 cm^3
• 极化性: 39.190166 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.48
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4