5-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 686143
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H22N4O2/c1-19(2)8-12-5-13(11-21)10-20(9-12)16(22)14-3-4-15(6-17)18-7-14/h3-4,7,12-13,21H,5,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ILIAOHZUKNIRQE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5897844
• LogD (pH = 7.4): -2.3015575
• Log P: -0.20567313
• 摩尔折射率: 84.5943 cm^3
• 极化性: 32.105137 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.8
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4