5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 755671
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H18N6OS/c20-8-16-4-3-14(9-22-16)19(26)25-6-1-2-15(10-25)18-21-5-7-24(18)11-17-12-27-13-23-17/h3-5,7,9,12-13,15H,1-2,6,10-11H2
• InChIKey: NRWJNVVCPKMFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.773075
• LogD (pH = 7.4): 1.3883007
• Log P: 1.4141306
• 摩尔折射率: 101.3557 cm^3
• 极化性: 38.156937 Å^3
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -3.07
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4