1-(2-aminoethyl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 416391
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: c1(nnn(c1)CCN)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H26N6OS/c16-5-8-21-11-14(18-19-21)15(22)17-12-1-6-20(7-2-12)13-3-9-23-10-4-13/h11-13H,1-10,16H2,(H,17,22)
• InChIKey: AKNIXKAGDRUMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7594757
• LogD (pH = 7.4): -4.497526
• Log P: -0.43712074
• 摩尔折射率: 104.7755 cm^3
• 极化性: 35.79968 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.03
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5