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

• ChemBase编号: 624089
• 分子式: C20H33NO2
• 平均质量: 319.48152
• 单一同位素质量: 319.2511293
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H33NO2/c1-15-19(2,3)17-9-10-20(15,13-17)18(22)21-11-5-7-16(14-21)8-6-12-23-4/h16-17H,1,5-14H2,2-4H3
• InChIKey: QDHJMPGTKOGIJV-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-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(3-methoxypropyl)piperidine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.302652
• LogD (pH = 7.4): 3.3026683
• Log P: 3.3026686
• 摩尔折射率: 93.9532 cm^3
• 极化性: 37.039474 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.42
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4