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

• ChemBase编号: 859267
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(nnn(c1)CC1CN(C2CCSCC2)CCC1)c1ncccc1
• Canonical SMILES: S1CCC(CC1)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H25N5S/c1-2-8-19-17(5-1)18-14-23(21-20-18)13-15-4-3-9-22(12-15)16-6-10-24-11-7-16/h1-2,5,8,14-16H,3-4,6-7,9-13H2
• InChIKey: AEBOMXDXRJREDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87477976
• LogD (pH = 7.4): -0.16485333
• Log P: 2.6031075
• 摩尔折射率: 110.1771 cm^3
• 极化性: 39.646946 Å^3
• 极化表面积: 46.84 Å^2