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

• ChemBase编号: 542433
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H22ClN3O/c19-16-3-4-17(20-12-16)21-5-7-22(8-6-21)18(23)11-15-10-13-1-2-14(15)9-13/h1-4,12-15H,5-11H2/t13-,14+,15+/m1/s1
• InChIKey: DYLKCCCNTSXMNW-ILXRZTDVSA-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-(5-chloropyridin-2-yl)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-(5-chloropyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(5-chloro-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7098467
• LogD (pH = 7.4): 2.7416372
• Log P: 2.742059
• 摩尔折射率: 93.3572 cm^3
• 极化性: 35.166565 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.05
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3