6-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 371011
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1CCN(CC2[C@H]3C=C[C@@H](C2)C3)CC1)c1nc(O)ccc1
• Canonical SMILES: Oc1cccc(n1)C(=O)N1CCN(CC1)CC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H23N3O2/c22-17-3-1-2-16(19-17)18(23)21-8-6-20(7-9-21)12-15-11-13-4-5-14(15)10-13/h1-5,13-15H,6-12H2,(H,19,22)/t13-,14+,15?/m1/s1
• InChIKey: LDWAOZUTZJASCN-GNXJLENFSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 6-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazine-1-carbonyl}pyridin-2-ol
• 别名: 6-({4-[(1R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-piperazinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.701453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5337232
• LogD (pH = 7.4): 1.2361159
• Log P: 1.9955331
• 摩尔折射率: 90.301 cm^3
• 极化性: 34.07601 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3