4-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 665585
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O3/c19-14-3-1-2-13(10-14)12-22-9-6-20-18(25)16(22)11-17(24)21-7-4-15(23)5-8-21/h1-3,10,15-16,23H,4-9,11-12H2,(H,20,25)
• InChIKey: SPUKXOJRLFPUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.489881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8401287
• LogD (pH = 7.4): -0.34596103
• Log P: -0.33404222
• 摩尔折射率: 91.5208 cm^3
• 极化性: 35.247135 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.75
• LOG S: -2.42
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4