1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 400107
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H25N3O/c1-13-9-17(10-14(2)20-13)21-5-7-22(8-6-21)19(23)18-12-15-3-4-16(18)11-15/h3-4,9-10,15-16,18H,5-8,11-12H2,1-2H3/t15-,16+,18-/m1/s1
• InChIKey: MBDXMALUPIKVGO-SOLBZPMBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): -0.29370904
• LogD (pH = 7.4): 0.0056219064
• Log P: 1.6176957
• 摩尔折射率: 92.8468 cm^3
• 极化性: 34.97369 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: 2.46
• LOG S: -3.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2