3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 501228
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(SC)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H34N4OS/c1-31-23-10-7-22(8-11-23)20-27-14-4-5-21(19-27)9-12-25(30)29-17-15-28(16-18-29)24-6-2-3-13-26-24/h2-3,6-8,10-11,13,21H,4-5,9,12,14-20H2,1H3
• InChIKey: NUMBKYSKIRLNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28595403
• LogD (pH = 7.4): 2.8493092
• Log P: 4.0825286
• 摩尔折射率: 131.1614 cm^3
• 极化性: 50.273426 Å^3
• 极化表面积: 39.68 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: 2.73
• LOG S: -4.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6