6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 688065
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=c1cc(CN2CCCC(C2)(C)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N3O2/c1-17(13-6-3-2-4-7-13)8-5-9-20(12-17)11-14-10-15(21)19-16(22)18-14/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H2,18,19,21,22)
• InChIKey: BLSXBIMRRHZJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.706718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8926456
• LogD (pH = 7.4): 0.8786657
• Log P: 1.5901564
• 摩尔折射率: 86.1656 cm^3
• 极化性: 32.75082 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.19
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3