1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 500460
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C22H31N3O/c1-15-12-19(13-16(2)23-15)24-8-10-25(11-9-24)20(26)22-7-6-18(14-22)21(4,5)17(22)3/h12-13,18H,3,6-11,14H2,1-2,4-5H3
• InChIKey: AMTWHPCSLUJXQW-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-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86364526
• LogD (pH = 7.4): 1.1629783
• Log P: 2.775052
• 摩尔折射率: 105.0324 cm^3
• 极化性: 40.50248 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: 3.24
• LOG S: -4.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2