1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 520935
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C(=O)C=C(C)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)C=C(C)C)C
• InChI: InChI=1S/C16H30N2O3/c1-13(2)7-16(20)18-10-14(8-15(11-18)12-19)9-17(3)5-6-21-4/h7,14-15,19H,5-6,8-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: XSRLSWCEEYXYNC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methyl-2-butenoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0351603
• LogD (pH = 7.4): -1.5477152
• Log P: 0.2551921
• 摩尔折射率: 86.3778 cm^3
• 极化性: 33.276634 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: -0.79
• LOG S: -2.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7