3-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 514060
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C22H35N5/c1-2-4-20(5-3-1)22-23-14-18(15-24-22)16-26-10-12-27(13-11-26)21-17-25-8-6-19(21)7-9-25/h14-15,19-21H,1-13,16-17H2
• InChIKey: TXZGAKMAXGKSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2619815
• LogD (pH = 7.4): 0.48526266
• Log P: 2.6395924
• 摩尔折射率: 111.112 cm^3
• 极化性: 43.28452 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.59
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4