3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 565383
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N5S/c1-14-4-5-17(24-14)12-22-9-6-16(7-10-22)23-13-18(20-21-23)15-3-2-8-19-11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3
• InChIKey: GJPZRJMDGWBVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• 别名: 3-(1-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-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): -0.09866821
• LogD (pH = 7.4): 1.4790946
• Log P: 3.1456547
• 摩尔折射率: 107.9356 cm^3
• 极化性: 38.093227 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: 2.23
• LOG S: -2.58
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5