1-(4-methylpiperazin-1-yl)-3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 359904
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O2S/c1-23-12-14-24(15-13-23)21(26)10-7-19-4-3-11-25(17-19)22(27)16-18-5-8-20(28-2)9-6-18/h5-6,8-9,19H,3-4,7,10-17H2,1-2H3
• InChIKey: LPBQEMMYNJYALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)propan-1-one
• 别名: 1-methyl-4-[3-(1-{[4-(methylthio)phenyl]acetyl}-3-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5863788
• LogD (pH = 7.4): 1.988564
• Log P: 2.1513844
• 摩尔折射率: 116.8868 cm^3
• 极化性: 45.31895 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.73
• LOG S: -2.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5