(2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 500369
• 分子式: C16H24FN3OS
• 平均质量: 325.4446632
• 单一同位素质量: 325.16241162
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)Cc1cccc(c1)F)N
• InChI: InChI=1S/C16H24FN3OS/c1-22-10-5-15(18)16(21)20-8-6-19(7-9-20)12-13-3-2-4-14(17)11-13/h2-4,11,15H,5-10,12,18H2,1H3/t15-/m0/s1
• InChIKey: MSCIVICWYBWMMT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-[4-(3-fluorobenzyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0518343
• LogD (pH = 7.4): 0.35322845
• Log P: 1.4274212
• 摩尔折射率: 90.0807 cm^3
• 极化性: 34.988804 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.17
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6