N-(2,3-dihydroxypropyl)-N-methyl-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 675296
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(C1(N2CCCCC2)CCCCC1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)C1(CCCCC1)N1CCCCC1)C)O
• InChI: InChI=1S/C16H30N2O3/c1-17(12-14(20)13-19)15(21)16(8-4-2-5-9-16)18-10-6-3-7-11-18/h14,19-20H,2-13H2,1H3
• InChIKey: NKYISSRCVMLSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N-methyl-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N-methyl-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.983006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.320812
• LogD (pH = 7.4): -0.7146506
• Log P: 0.86590916
• 摩尔折射率: 83.1391 cm^3
• 极化性: 32.72399 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.82
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5