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

• ChemBase编号: 726552
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(cc(nc1C)CNC(=O)c1cc(CC2CCNCC2)ccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)c2cccc(c2)CC2CCNCC2)nc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-22-17(11-18(24)23-13)12-21-19(25)16-4-2-3-15(10-16)9-14-5-7-20-8-6-14/h2-4,10-11,14,20H,5-9,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: YOGHRVNTAYYKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.1691475
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0746449
• LogD (pH = 7.4): -0.49539924
• Log P: 2.2786725
• 摩尔折射率: 97.7286 cm^3
• 极化性: 36.945694 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: 0.59
• LOG S: -2.19
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5