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

• ChemBase编号: 702563
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C17H22N6O2/c18-17(25)21-10-15(24)22-8-1-2-14(12-22)16-20-7-9-23(16)11-13-3-5-19-6-4-13/h3-7,9,14H,1-2,8,10-12H2,(H3,18,21,25)
• InChIKey: GCGPGTXCBLQDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.776743
• LogD (pH = 7.4): -0.8927649
• Log P: -0.86108387
• 摩尔折射率: 92.1296 cm^3
• 极化性: 35.191547 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: -1.1
• LOG S: -0.77
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5