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

• ChemBase编号: 545189
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(CC=C)(CO)CCC2)CC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H32N2O2/c1-2-9-19(15-22)10-4-11-21(14-19)17-7-12-20(13-8-17)18(23)16-5-3-6-16/h2,16-17,22H,1,3-15H2
• InChIKey: VYJPBQMUXYNRMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8313874
• LogD (pH = 7.4): -0.58593214
• Log P: 1.5659528
• 摩尔折射率: 93.7431 cm^3
• 极化性: 36.64965 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: 2.27
• LOG S: -3.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5