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

• ChemBase编号: 645612
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H19N3O/c22-13-18-6-3-10-23-21(18)24-11-9-19(20(25)14-24)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12,19-20,25H,9,11,14H2/t19-,20+/m0/s1
• InChIKey: VFEOKBKFSKSNLG-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-3-carbonitrile
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]nicotinonitrile

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): 3.57701
• LogD (pH = 7.4): 3.5778759
• Log P: 3.577887
• 摩尔折射率: 98.8851 cm^3
• 极化性: 38.557884 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: 3.19
• LOG S: -4.59
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2