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

• ChemBase编号: 414505
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCC(Oc1cnccc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C21H28N4O3/c1-16(27-20-4-3-11-22-15-20)14-23-21(26)24-17-5-7-18(8-6-17)28-19-9-12-25(2)13-10-19/h3-8,11,15-16,19H,9-10,12-14H2,1-2H3,(H2,23,24,26)
• InChIKey: LTYFZRLLILUHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1932973
• LogD (pH = 7.4): 0.60928905
• Log P: 1.8131738
• 摩尔折射率: 109.2228 cm^3
• 极化性: 41.923744 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.99
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7