{[1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase编号: 408244
• 分子式: C15H21ClN6OS
• 平均质量: 368.88484
• 单一同位素质量: 368.118608
• SMILES: n1nc(cn1CC1CCN(Cc2sc(cc2)Cl)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN6OS/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23/h1-2,9,11H,3-8,10H2,(H3,17,18,23)
• InChIKey: SBABQSZZLPYZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-{[1-({1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.660954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77628744
• LogD (pH = 7.4): 0.97607964
• Log P: 1.6075734
• 摩尔折射率: 105.1264 cm^3
• 极化性: 36.156113 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.68
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6