2-amino-1-(4-{[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 654873
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: n1nc(cn1CC1CCN(C(=O)C(N)C)CC1)CN1CCSCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCSCC1)C(N)C
• InChI: InChI=1S/C16H28N6OS/c1-13(17)16(23)21-4-2-14(3-5-21)10-22-12-15(18-19-22)11-20-6-8-24-9-7-20/h12-14H,2-11,17H2,1H3
• InChIKey: WQSORBFTNUIIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-{[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-amino-1-(4-{[4-(thiomorpholin-4-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: 1-oxo-1-(4-{[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7248862
• LogD (pH = 7.4): -1.2884758
• Log P: -0.23680693
• 摩尔折射率: 109.0929 cm^3
• 极化性: 37.836674 Å^3
• 极化表面积: 80.28 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: 1
• Log P: -0.7
• LOG S: -2.48
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5