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

• ChemBase编号: 318427
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H32N4O2S/c1-28-16-9-21(27)25-11-4-5-18(17-25)7-8-20(26)24-14-12-23(13-15-24)19-6-2-3-10-22-19/h2-3,6,10,18H,4-5,7-9,11-17H2,1H3
• InChIKey: CTDLQZHXRUWPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• 别名: 1-(3-{1-[3-(methylthio)propanoyl]-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): 1.1478374
• LogD (pH = 7.4): 1.9729398
• Log P: 2.0148761
• 摩尔折射率: 115.1423 cm^3
• 极化性: 44.059334 Å^3
• 极化表面积: 56.75 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: 0.27
• LOG S: -4.11
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6