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

• ChemBase编号: 411309
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-20-9-11-21(12-10-20)17-7-8-22(14-18(17)23)19(24)13-15-3-5-16(25-2)6-4-15/h3-6,17-18,23H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DHECDKRTEZLFRA-QZTJIDSGSA-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-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-{[4-(methylthio)phenyl]acetyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6693664
• LogD (pH = 7.4): 0.10207532
• Log P: 1.0632517
• 摩尔折射率: 104.3384 cm^3
• 极化性: 40.73159 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: 1.6
• LOG S: -1.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3