1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 502124
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2S/c1-27-16-9-21(26)24-11-8-19(20(25)17-24)23-14-12-22(13-15-23)10-7-18-5-3-2-4-6-18/h2-6,19-20,25H,7-17H2,1H3/t19-,20-/m1/s1
• InChIKey: YFIAKSVNJUCLES-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3R*,4R*)-1-[3-(methylthio)propanoyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1735891
• LogD (pH = 7.4): 0.58478993
• Log P: 1.6719724
• 摩尔折射率: 113.3064 cm^3
• 极化性: 44.360107 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.01
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6