1-(4-ethylpiperazin-1-yl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 498770
• 分子式: C22H35N3OS
• 平均质量: 389.5978
• 单一同位素质量: 389.25008376
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(SC)cc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H35N3OS/c1-3-23-14-16-25(17-15-23)22(26)9-6-19-10-12-24(13-11-19)18-20-4-7-21(27-2)8-5-20/h4-5,7-8,19H,3,6,9-18H2,1-2H3
• InChIKey: ZBHPGOYKOVAHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8005041
• LogD (pH = 7.4): 1.4458791
• Log P: 3.0934775
• 摩尔折射率: 117.3319 cm^3
• 极化性: 45.654667 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5