1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 463599
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CSc1ccccc1
• InChI: InChI=1S/C18H27N3O2S/c1-19-9-11-20(12-10-19)16-7-8-21(13-17(16)22)18(23)14-24-15-5-3-2-4-6-15/h2-6,16-17,22H,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: HSCBSLBUWOFVHN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[(phenylthio)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.140465
• LogD (pH = 7.4): -0.3690234
• Log P: 0.5921529
• 摩尔折射率: 99.263 cm^3
• 极化性: 38.8953 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.47
• LOG S: -0.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4