4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one

• ChemBase编号: 785397
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1C(C(=O)NCC1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCNC(=O)C1(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H25F2N3O3/c1-18(2)16(25)22-8-10-24(18)12-19(27)7-4-9-23(17(19)26)11-13-5-3-6-14(20)15(13)21/h3,5-6,27H,4,7-12H2,1-2H3,(H,22,25)
• InChIKey: RGFJQIKNPQRFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one
• 别名: 4-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.408237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5136123
• LogD (pH = 7.4): 0.88534474
• Log P: 1.0467709
• 摩尔折射率: 96.3187 cm^3
• 极化性: 36.820484 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: 2.4
• LOG S: -1.28
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4