3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

• ChemBase编号: 712485
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(Oc2c(F)cccc2)c(NC(=O)NCCN2CCC(CC2)O)cccn1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c20-15-4-1-2-6-17(15)27-18-16(5-3-9-21-18)23-19(26)22-10-13-24-11-7-14(25)8-12-24/h1-6,9,14,25H,7-8,10-13H2,(H2,22,23,26)
• InChIKey: MFTNJTVQBSKDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• 别名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-N'-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.1
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.7764972
• LogD (pH = 7.4): 0.9435181
• Log P: 1.4575651
• 摩尔折射率: 100.8516 cm^3
• 极化性: 37.948513 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.071934
• 质子受体: 4