3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 692172
• 分子式: C19H29N3S
• 平均质量: 331.51866
• 单一同位素质量: 331.20821894
• SMILES: N1(C2CN3CCC2CC3)CCN(CC1)CCSc1ccccc1
• Canonical SMILES: C(Sc1ccccc1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H29N3S/c1-2-4-18(5-3-1)23-15-14-20-10-12-22(13-11-20)19-16-21-8-6-17(19)7-9-21/h1-5,17,19H,6-16H2
• InChIKey: CEDDOFNMZZAWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[2-(phenylthio)ethyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9632602
• LogD (pH = 7.4): 0.105011135
• Log P: 2.5831907
• 摩尔折射率: 101.0596 cm^3
• 极化性: 39.74783 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.32
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5