5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 615269
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H21N3O3/c1-15(2)10-19(7-6-16(15,21)11-22-3)14(20)12-4-5-13(8-17)18-9-12/h4-5,9,21H,6-7,10-11H2,1-3H3/t16-/m1/s1
• InChIKey: CNXLBIZOPOJVKU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46203974
• LogD (pH = 7.4): 0.46203995
• Log P: 0.46204028
• 摩尔折射率: 81.5392 cm^3
• 极化性: 31.293 Å^3
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.85
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 3