3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one

• ChemBase编号: 731597
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(CO)(CCC1)CCC)C)O
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H29N3O3/c1-4-8-18(12-22)9-5-10-21(11-18)16(23)7-6-15-13(2)19-17(24)20-14(15)3/h22H,4-12H2,1-3H3,(H,19,20,24)
• InChIKey: QZPAUKSZLKPPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-(hydroxymethyl)-3-propyl-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.357236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6121218
• LogD (pH = 7.4): 1.6121284
• Log P: 1.612129
• 摩尔折射率: 93.3448 cm^3
• 极化性: 35.893646 Å^3
• 极化表面积: 86.55 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: 0.28
• LOG S: -3.19
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6