3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 834065
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: C(=O)(Nc1cnc(cc1)C)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H22F2N4O/c1-13-2-3-18(11-22-13)24-19(26)23-17-4-6-25(7-5-17)12-14-8-15(20)10-16(21)9-14/h2-3,8-11,17H,4-7,12H2,1H3,(H2,23,24,26)
• InChIKey: XWGGILONFOJMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(6-methylpyridin-3-yl)urea
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.437523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28495246
• LogD (pH = 7.4): 1.8531247
• Log P: 2.0514677
• 摩尔折射率: 97.4255 cm^3
• 极化性: 36.167847 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4