3-[3-(1H-imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 462502
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(Nc1cc(CN2CCCCC2)ccc1)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCCn1cncc1
• InChI: InChI=1S/C19H27N5O/c25-19(21-8-5-12-24-13-9-20-16-24)22-18-7-4-6-17(14-18)15-23-10-2-1-3-11-23/h4,6-7,9,13-14,16H,1-3,5,8,10-12,15H2,(H2,21,22,25)
• InChIKey: CVBMIOLYDZMUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.501758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7150804
• LogD (pH = 7.4): 0.44716063
• Log P: 1.8597363
• 摩尔折射率: 101.985 cm^3
• 极化性: 38.276665 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7