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

• ChemBase编号: 648173
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-20-9-11-21(12-10-20)14-18(24)7-2-8-22(17(18)23)13-15-3-5-16(19)6-4-15/h3-6,24H,2,7-14H2,1H3
• InChIKey: BMAOTJORQPZZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8818822
• LogD (pH = 7.4): -0.13712583
• Log P: 1.0264666
• 摩尔折射率: 92.1107 cm^3
• 极化性: 35.515453 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4