1-{4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 830703
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)C)CC=C(C)C
• InChI: InChI=1S/C18H32N2O2/c1-15(2)5-9-18(14-21)8-4-10-20(13-18)17-6-11-19(12-7-17)16(3)22/h5,17,21H,4,6-14H2,1-3H3
• InChIKey: ZKHBNXJXSRLFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: [1'-acetyl-3-(3-methyl-2-buten-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): -2.3861651
• LogD (pH = 7.4): -1.0268373
• Log P: 0.9715842
• 摩尔折射率: 91.6984 cm^3
• 极化性: 35.537243 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4