6-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 774333
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-14-17(18(23)21-19(24)20-14)13-22-11-5-8-16(12-22)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H2,20,21,23,24)
• InChIKey: CEFYCPUSFUEJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{[3-(2-phenylethyl)-1-piperidinyl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.058936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9252629
• LogD (pH = 7.4): 0.48505318
• Log P: 1.9881008
• 摩尔折射率: 95.5576 cm^3
• 极化性: 36.43612 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.03
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5