N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 698441
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(cc(nc1C)CCNC(=O)c1ccc(cc1)C1CNCCC1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)C2CCCNC2)nc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-22-17(11-18(24)23-13)8-10-21-19(25)15-6-4-14(5-7-15)16-3-2-9-20-12-16/h4-7,11,16,20H,2-3,8-10,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: YXGGDLBFACLEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.102748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.213972
• LogD (pH = 7.4): -0.3869984
• Log P: 2.1221833
• 摩尔折射率: 97.75 cm^3
• 极化性: 36.945602 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 0.15
• LOG S: -3.12
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5