(3E)-1-{4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase编号: 557760
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(C(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)n1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C17H27N5OS/c1-2-3-4-17(23)21-7-5-16(6-8-21)22-14-15(18-19-22)13-20-9-11-24-12-10-20/h2-3,14,16H,4-13H2,1H3/b3-2+
• InChIKey: FKYDKEZEKKTSID-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{4-[4-(thiomorpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pent-3-en-1-one
• 别名: 4-[(1-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.119229354
• LogD (pH = 7.4): 0.85997957
• Log P: 0.88570946
• 摩尔折射率: 111.3668 cm^3
• 极化性: 37.981518 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5