3-[4-(dimethyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 503731
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(nc(sc1C)C)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1nc(sc1C)C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C17H26N4OS/c1-12-16(18-13(2)23-12)17(22)21-9-7-20(8-10-21)15-11-19-5-3-14(15)4-6-19/h14-15H,3-11H2,1-2H3
• InChIKey: AWPZIEVYHKALFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(dimethyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2937245
• LogD (pH = 7.4): -0.61575764
• Log P: 1.3075755
• 摩尔折射率: 93.2836 cm^3
• 极化性: 35.609993 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.79
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2