2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 397741
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H26N2O3/c1-26-19-5-3-2-4-18(19)21(25)23-10-8-22(9-11-23)20(24)14-17-13-15-6-7-16(17)12-15/h2-7,15-17H,8-14H2,1H3/t15-,16+,17+/m1/s1
• InChIKey: JQBMDCXMJWSKIG-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7935058
• LogD (pH = 7.4): 1.7935065
• Log P: 1.7935065
• 摩尔折射率: 101.3022 cm^3
• 极化性: 38.40416 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4