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

• ChemBase编号: 428506
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H19N3O/c22-13-15-7-9-23-21(11-15)24-10-8-19(20(25)14-24)18-6-5-16-3-1-2-4-17(16)12-18/h1-7,9,11-12,19-20,25H,8,10,14H2/t19-,20+/m0/s1
• InChIKey: KQOVFFSCRMBRHM-VQTJNVASSA-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]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.44816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.577705
• LogD (pH = 7.4): 3.5778847
• Log P: 3.577887
• 摩尔折射率: 98.8851 cm^3
• 极化性: 38.5558 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: 2.91
• LOG S: -4.35
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2