1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 651281
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: N1(C2CCN(C(=O)CCC)CC2)CC(CO)(CCC1)CCOC
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)(CO)CCOC
• InChI: InChI=1S/C18H34N2O3/c1-3-5-17(22)19-11-6-16(7-12-19)20-10-4-8-18(14-20,15-21)9-13-23-2/h16,21H,3-15H2,1-2H3
• InChIKey: QKTQYVCTGSIJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• 别名: [1'-butyryl-3-(2-methoxyethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.067298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7722616
• LogD (pH = 7.4): -1.3428811
• Log P: 0.5525597
• 摩尔折射率: 93.0056 cm^3
• 极化性: 36.473404 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7