1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 436520
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2sc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H19N5S2/c1-12-17-8-15(23-12)9-20-5-2-14(3-6-20)21-10-16(18-19-21)13-4-7-22-11-13/h4,7-8,10-11,14H,2-3,5-6,9H2,1H3
• InChIKey: ILAUCTWZYJJKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1572208
• LogD (pH = 7.4): 1.6167437
• Log P: 2.4993238
• 摩尔折射率: 104.6853 cm^3
• 极化性: 36.772068 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4