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

• ChemBase编号: 475916
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C21H28N2O2/c1-15-19(2,3)16-7-8-20(15,14-16)18(24)23-12-9-21(25,10-13-23)17-6-4-5-11-22-17/h4-6,11,16,25H,1,7-10,12-14H2,2-3H3
• InChIKey: HHADWDSUBXGCAS-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-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.365749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0854888
• LogD (pH = 7.4): 2.125684
• Log P: 2.1262236
• 摩尔折射率: 97.1553 cm^3
• 极化性: 38.289326 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.54
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2