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

• ChemBase编号: 681240
• 分子式: C14H24N6OS
• 平均质量: 324.44496
• 单一同位素质量: 324.17323042
• SMILES: n1nc(cn1CC1CCN(C2CCSC2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C14H24N6OS/c15-14(21)16-7-12-9-20(18-17-12)8-11-1-4-19(5-2-11)13-3-6-22-10-13/h9,11,13H,1-8,10H2,(H3,15,16,21)
• InChIKey: WUMHKNMRODCMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(thiolan-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC传统名: (1-{[1-(thiolan-3-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• 别名: N-[(1-{[1-(tetrahydro-3-thienyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.660958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.517313
• LogD (pH = 7.4): -2.1497574
• Log P: -0.16302866
• 摩尔折射率: 99.4009 cm^3
• 极化性: 33.782757 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: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.08
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5