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

• ChemBase编号: 685197
• 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(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H25N3O/c1-2-20-10-7-19-17(20)14-5-8-21(9-6-14)18(22)16-12-13-3-4-15(16)11-13/h3-4,7,10,13-16H,2,5-6,8-9,11-12H2,1H3/t13-,15+,16-/m1/s1
• InChIKey: KXFINJUBWJLYKY-VNQPRFMTSA-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-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0066602
• LogD (pH = 7.4): 1.658368
• Log P: 1.6891689
• 摩尔折射率: 88.1091 cm^3
• 极化性: 33.463127 Å^3
• 极化表面积: 38.13 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: 2.0
• LOG S: -3.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3