4-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 412967
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1n(cc(n1)c1ccncc1)C1CCN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)n1nnc(c1)c1ccncc1
• InChI: InChI=1S/C18H19N5OS/c1-13-6-11-25-17(13)18(24)22-9-4-15(5-10-22)23-12-16(20-21-23)14-2-7-19-8-3-14/h2-3,6-8,11-12,15H,4-5,9-10H2,1H3
• InChIKey: OQQHCSFNTWYLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 4-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 4-(1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.365952
• LogD (pH = 7.4): 2.3697622
• Log P: 2.369811
• 摩尔折射率: 108.2496 cm^3
• 极化性: 37.649227 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.63
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3