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

• ChemBase编号: 649904
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H25N3O/c22-18(17-13-15-2-3-16(17)12-15)20-9-4-14(5-10-20)6-11-21-8-1-7-19-21/h1-3,7-8,14-17H,4-6,9-13H2/t15-,16+,17-/m1/s1
• InChIKey: VAXZRHBSHGRIDO-IXDOHACOSA-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-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8992077
• LogD (pH = 7.4): 1.8993444
• Log P: 1.8993462
• 摩尔折射率: 99.1925 cm^3
• 极化性: 33.45888 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4