5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 828483
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(oc(cc1)C)C(CCN1CCC(c2ncncc2C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1ncncc1C)C
• InChI: InChI=1S/C19H27N3O/c1-14(18-5-4-16(3)23-18)6-9-22-10-7-17(8-11-22)19-15(2)12-20-13-21-19/h4-5,12-14,17H,6-11H2,1-3H3
• InChIKey: MADSGMHXBMSFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrimidine
• 别名: 5-methyl-4-{1-[3-(5-methyl-2-furyl)butyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0946927
• LogD (pH = 7.4): 1.4974265
• Log P: 3.1077292
• 摩尔折射率: 94.2161 cm^3
• 极化性: 35.745186 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5