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

• ChemBase编号: 519834
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(CC(CC(C)C)(CO)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)C)CC(C)C
• InChI: InChI=1S/C17H32N2O2/c1-14(2)11-17(13-20)7-4-8-19(12-17)16-5-9-18(10-6-16)15(3)21/h14,16,20H,4-13H2,1-3H3
• InChIKey: FXTLCTWPYVDLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-3-isobutyl-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4621685
• LogD (pH = 7.4): -1.207933
• Log P: 0.932595
• 摩尔折射率: 86.2474 cm^3
• 极化性: 33.935722 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: 0.29
• LOG S: -2.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4