(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 477349
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N6O2S/c16-15(23)18-6-13(22)20-4-1-2-11(7-20)14-17-3-5-21(14)8-12-9-24-10-19-12/h3,5,9-11H,1-2,4,6-8H2,(H3,16,18,23)
• InChIKey: UUIHTUQQSHFKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethylurea
• 别名: N-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.460388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.544204
• LogD (pH = 7.4): -0.9289769
• Log P: -0.90314674
• 摩尔折射率: 88.9727 cm^3
• 极化性: 33.935432 Å^3
• 极化表面积: 106.14 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: -1.39
• LOG S: -1.86
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5