5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 558323
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H24N4O3/c19-8-17-2-1-16(9-20-17)18(24)22-11-14(7-15(12-22)13-23)10-21-3-5-25-6-4-21/h1-2,9,14-15,23H,3-7,10-13H2/t14-,15-/m1/s1
• InChIKey: FEDBYZSJSPMFME-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1462376
• LogD (pH = 7.4): -0.64478153
• Log P: -0.4241736
• 摩尔折射率: 93.6688 cm^3
• 极化性: 35.77232 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.77
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4