(2R)-2-amino-3-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 769427
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)[C@H](N)CO
• Canonical SMILES: OC[C@H](C(=O)N1CCN(CC1)Cc1cccc(c1)C)N
• InChI: InChI=1S/C15H23N3O2/c1-12-3-2-4-13(9-12)10-17-5-7-18(8-6-17)15(20)14(16)11-19/h2-4,9,14,19H,5-8,10-11,16H2,1H3/t14-/m1/s1
• InChIKey: ZGQKDSJDJUFUNG-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-3-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: (2R)-2-amino-3-[4-(3-methylbenzyl)piperazin-1-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4575543
• LogD (pH = 7.4): -0.586651
• Log P: 0.09980232
• 摩尔折射率: 79.3605 cm^3
• 极化性: 30.973227 Å^3
• 极化表面积: 69.8 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: 1.14
• LOG S: -2.2
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4