3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 488027
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H31NO2/c1-14-18(2,3)16-8-9-19(14,12-16)17(22)20-10-4-6-15(13-20)7-5-11-21/h15-16,21H,1,4-13H2,2-3H3
• InChIKey: WIDQVSXEBAGTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol
• 别名: 3-{1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6595254
• LogD (pH = 7.4): 2.6595418
• Log P: 2.659542
• 摩尔折射率: 89.202 cm^3
• 极化性: 35.123203 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4