2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 728384
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H21N3O/c1-15-6-7-19(13-23)22(24-15)25-11-10-20(21(26)14-25)18-9-8-16-4-2-3-5-17(16)12-18/h2-9,12,20-21,26H,10-11,14H2,1H3/t20-,21+/m0/s1
• InChIKey: OGAGTOOHVUSSSP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.448101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7046583
• LogD (pH = 7.4): 3.709199
• Log P: 3.7092571
• 摩尔折射率: 103.4766 cm^3
• 极化性: 40.324635 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.09
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2