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

• ChemBase编号: 429043
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(C(=O)CCC2CCN(C(=O)CCSC)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2S/c1-28-18-11-22(27)24-12-9-19(10-13-24)7-8-21(26)25-16-14-23(15-17-25)20-5-3-2-4-6-20/h2-6,19H,7-18H2,1H3
• InChIKey: GIQUSKKTGKYKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-{1-[3-(methylthio)propanoyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5564902
• LogD (pH = 7.4): 2.560091
• Log P: 2.5601373
• 摩尔折射率: 117.0627 cm^3
• 极化性: 44.953213 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6