1-[3-(difluoromethoxy)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 447399
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2cc(OC(F)F)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)F)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H19F2N5O2/c18-16(19)26-14-5-1-3-12(9-14)22-17(25)23-13-4-2-8-24(11-13)15-10-20-6-7-21-15/h1,3,5-7,9-10,13,16H,2,4,8,11H2,(H2,22,23,25)
• InChIKey: SEKNAJDFVQLOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[3-(difluoromethoxy)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-[3-(difluoromethoxy)phenyl]-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.099308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4045057
• LogD (pH = 7.4): 2.4046135
• Log P: 2.4046156
• 摩尔折射率: 92.695 cm^3
• 极化性: 33.994774 Å^3
• 极化表面积: 79.38 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: 2.07
• LOG S: -3.62
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5