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

• ChemBase编号: 756744
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-7-3-2-6-18(19)26-11-9-25(10-12-26)17-5-4-8-24(15-17)14-16-13-20(27)23-21(28)22-16/h2-3,6-7,13,17H,4-5,8-12,14-15H2,1H3,(H2,22,23,27,28)
• InChIKey: PEJBHKWETBTRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.710112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7281685
• LogD (pH = 7.4): 0.06894772
• Log P: 0.9033462
• 摩尔折射率: 113.301 cm^3
• 极化性: 42.82302 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.44
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5