[1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 657616
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(CC=C(C)C)(CO)CCC2)CC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)C1CCC1)CC=C(C)C
• InChI: InChI=1S/C21H36N2O2/c1-17(2)7-11-21(16-24)10-4-12-23(15-21)19-8-13-22(14-9-19)20(25)18-5-3-6-18/h7,18-19,24H,3-6,8-16H2,1-2H3
• InChIKey: MEUBKCRMTNTKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1'-(cyclobutylcarbonyl)-3-(3-methylbut-2-en-1-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1618005
• LogD (pH = 7.4): 0.19752777
• Log P: 2.195949
• 摩尔折射率: 103.6986 cm^3
• 极化性: 40.335167 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5