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

• ChemBase编号: 705940
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2nc(C#N)ccc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@H](C1)CO)c1cccc(n1)C#N
• InChI: InChI=1S/C17H26N4O2/c1-20(6-7-23-2)10-14-8-15(13-22)12-21(11-14)17-5-3-4-16(9-18)19-17/h3-5,14-15,22H,6-8,10-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JCRRPYXVOTXUIK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1746168
• LogD (pH = 7.4): -0.747496
• Log P: 1.1518604
• 摩尔折射率: 91.5081 cm^3
• 极化性: 34.776512 Å^3
• 极化表面积: 72.62 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: -0.82
• LOG S: -1.49
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7