5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 493758
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H17N3O2S/c1-11-5-7-23-16(11)14-4-6-20(10-15(14)21)17(22)12-2-3-13(8-18)19-9-12/h2-3,5,7,9,14-15,21H,4,6,10H2,1H3/t14-,15-/m1/s1
• InChIKey: MOFSBAJOTQNIJS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9960539
• LogD (pH = 7.4): 1.9960544
• Log P: 1.9960544
• 摩尔折射率: 88.1789 cm^3
• 极化性: 33.23733 Å^3
• 极化表面积: 77.22 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2