2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 500733
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H18N2O2S/c1-12-7-9-23-17(12)15-6-8-20(11-16(15)21)18(22)14-5-3-2-4-13(14)10-19/h2-5,7,9,15-16,21H,6,8,11H2,1H3/t15-,16-/m1/s1
• InChIKey: XTTGCGZIEHWJLE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.361693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8278766
• LogD (pH = 7.4): 2.8278766
• Log P: 2.8278766
• 摩尔折射率: 90.7078 cm^3
• 极化性: 34.10477 Å^3
• 极化表面积: 64.33 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: 2.0
• LOG S: -3.55
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2