1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 718562
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCNCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCNCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H23F2N3O2/c18-14-4-1-3-13(15(14)19)11-22-8-2-5-17(24,16(22)23)12-21-9-6-20-7-10-21/h1,3-4,20,24H,2,5-12H2
• InChIKey: WVGBNAYMKLVKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4822085
• LogD (pH = 7.4): -1.130291
• Log P: 0.7861206
• 摩尔折射率: 87.0324 cm^3
• 极化性: 33.402786 Å^3
• 极化表面积: 55.81 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: 0.83
• LOG S: -2.38
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4