N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 591360
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)CN1CCC(CC1)c1ccccc1)O
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-22-18(13-19(25)23-15)7-10-21-20(26)14-24-11-8-17(9-12-24)16-5-3-2-4-6-16/h2-6,13,17H,7-12,14H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: YHWZFVOTOGRHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.008899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29216537
• LogD (pH = 7.4): 1.9809898
• Log P: 2.4117634
• 摩尔折射率: 101.9501 cm^3
• 极化性: 39.005764 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6