1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 562116
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H27N3O/c1-15-19(2,3)16-6-7-20(15,13-16)18(24)23-11-9-22(10-12-23)17-5-4-8-21-14-17/h4-5,8,14,16H,1,6-7,9-13H2,2-3H3
• InChIKey: RZKQGYSQKAKFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(pyridin-3-yl)piperazine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2245326
• LogD (pH = 7.4): 2.5065944
• Log P: 2.5123117
• 摩尔折射率: 95.8494 cm^3
• 极化性: 36.9749 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2