(1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 562289
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCCN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)CCCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H31N3/c1-17-5-2-3-6-20(17)22-13-11-21(12-14-22)9-4-10-23-16-18-7-8-19(23)15-18/h2-3,5-6,18-19H,4,7-16H2,1H3/t18-,19-/m1/s1
• InChIKey: AMQKYUMCXQULBU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4R*)-2-{3-[4-(2-methylphenyl)-1-piperazinyl]propyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3091112
• LogD (pH = 7.4): 0.62020975
• Log P: 3.3220081
• 摩尔折射率: 99.0146 cm^3
• 极化性: 38.082973 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.92
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5