3-[2-(1H-imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 484796
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(cncc1)C(CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C19H27N5O2/c1-15(24-12-9-20-14-24)13-21-19(25)22-16-3-5-17(6-4-16)26-18-7-10-23(2)11-8-18/h3-6,9,12,14-15,18H,7-8,10-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: MMVHWOAOXTVAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[2-(imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.19353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.173435
• LogD (pH = 7.4): 0.026861101
• Log P: 1.2937235
• 摩尔折射率: 102.768 cm^3
• 极化性: 38.95873 Å^3
• 极化表面积: 71.42 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: 1.36
• LOG S: -2.97
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6