1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 502311
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H29N3O/c1-15-19(2,3)17-6-7-20(15,11-17)18(24)23-9-4-5-16(13-23)12-22-10-8-21-14-22/h8,10,14,16-17H,1,4-7,9,11-13H2,2-3H3
• InChIKey: XUUBWFFPVPEZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8763846
• LogD (pH = 7.4): 2.3406122
• Log P: 2.4089904
• 摩尔折射率: 95.5494 cm^3
• 极化性: 37.229454 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3