1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 477017
• 分子式: C26H27N3O
• 平均质量: 397.51208
• 单一同位素质量: 397.2154125
• SMILES: c1(c(C2CN(C(=O)[C@@H]3[C@H]4C=C[C@@H](C3)C4)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O/c30-26(23-14-17-10-11-19(23)13-17)29-12-4-7-20(16-29)25-24(15-27-28-25)22-9-3-6-18-5-1-2-8-21(18)22/h1-3,5-6,8-11,15,17,19-20,23H,4,7,12-14,16H2,(H,27,28)/t17-,19+,20?,23+/m1/s1
• InChIKey: NVANLKPETRTQFR-SNECOLINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-[4-(1-naphthyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.821045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.930001
• LogD (pH = 7.4): 3.9300663
• Log P: 3.9300675
• 摩尔折射率: 121.1872 cm^3
• 极化性: 48.41955 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.11
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3