4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 786116
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CN(C(=O)[C@H](C2CCCCC2)N)CC1)c1c(C)cccc1
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-14-7-5-6-10-16(14)22-12-11-21(13-17(22)23)19(24)18(20)15-8-3-2-4-9-15/h5-7,10,15,18H,2-4,8-9,11-13,20H2,1H3/t18-/m0/s1
• InChIKey: KJHJDZPQXRLOMM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59120226
• LogD (pH = 7.4): 1.0843124
• Log P: 1.9374212
• 摩尔折射率: 93.6593 cm^3
• 极化性: 36.664413 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3