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

• ChemBase编号: 587386
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(COc2cc(ccc2)C)CCC1)C)O
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C22H29N3O3/c1-15-6-4-8-19(12-15)28-14-18-7-5-11-25(13-18)21(26)10-9-20-16(2)23-22(27)24-17(20)3/h4,6,8,12,18H,5,7,9-11,13-14H2,1-3H3,(H,23,24,27)
• InChIKey: REQPKLCUWUAIID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.078206
• LogD (pH = 7.4): 3.0782125
• Log P: 3.078213
• 摩尔折射率: 109.101 cm^3
• 极化性: 41.769844 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.88
• LOG S: -3.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6