1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 524232
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(Nc1c(OC2CCN(CC2)C)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-11-21-15(12-20-14)13-22-19(25)23-17-5-3-4-6-18(17)26-16-7-9-24(2)10-8-16/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,22,23,25)
• InChIKey: MAZHEFDHARBCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.959284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.421493
• LogD (pH = 7.4): -0.6742413
• Log P: 0.4721919
• 摩尔折射率: 100.7768 cm^3
• 极化性: 38.435 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5