1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carbonitrile

• ChemBase编号: 636099
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C17H24N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-8-4-5-13(10-18)11-19/h13-14H,1,4-9,11H2,2-3H3
• InChIKey: FRAPNVFZJBFJQP-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}piperidine-3-carbonitrile
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carbonitrile
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2787037
• LogD (pH = 7.4): 2.2787113
• Log P: 2.2787113
• 摩尔折射率: 78.6649 cm^3
• 极化性: 30.661545 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.34
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 1