[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 775487
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(c2nc(cnc2C)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C17H30N4O2/c1-13-8-18-14(2)17(19-13)21-10-15(7-16(11-21)12-22)9-20(3)5-6-23-4/h8,15-16,22H,5-7,9-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: JEBQYURTQYQWOD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(3,6-dimethylpyrazin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.371778
• LogD (pH = 7.4): -1.9443779
• Log P: -0.04501828
• 摩尔折射率: 93.1846 cm^3
• 极化性: 35.57528 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.02
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7