3-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 360923
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(c(nn(c1)C)C)CN1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Cc1nn(cc1CN1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C17H29N5/c1-14-16(11-19(2)18-14)12-21-7-9-22(10-8-21)17-13-20-5-3-15(17)4-6-20/h11,15,17H,3-10,12-13H2,1-2H3
• InChIKey: UVMLTCXCEBNHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]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): -4.497061
• LogD (pH = 7.4): -1.6158217
• Log P: 0.6966414
• 摩尔折射率: 102.116 cm^3
• 极化性: 35.151535 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: 0.07
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3