{2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}urea

• ChemBase编号: 429543
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)CNC(=O)N)CC(OCc2cnccc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C14H20N4O3/c15-14(20)17-8-13(19)18-6-2-4-12(9-18)21-10-11-3-1-5-16-7-11/h1,3,5,7,12H,2,4,6,8-10H2,(H3,15,17,20)
• InChIKey: OJLOWBDUOWLRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.646354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1565236
• LogD (pH = 7.4): -1.0972006
• Log P: -1.0963752
• 摩尔折射率: 76.4499 cm^3
• 极化性: 29.570843 Å^3
• 极化表面积: 97.55 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: -0.91
• LOG S: -0.57
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5