3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 734532
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-15-17-6-4-5-12-24(17)13-11-21-20(26)23-16-9-10-19(22-14-16)27-18-7-2-1-3-8-18/h1-3,7-10,14,17,25H,4-6,11-13,15H2,(H2,21,23,26)
• InChIKey: GTRVECZQADVZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(6-phenoxypyridin-3-yl)urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.468857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41274384
• LogD (pH = 7.4): 1.3613753
• Log P: 2.2168348
• 摩尔折射率: 105.0154 cm^3
• 极化性: 40.08773 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 7