5-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 578108
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-22-7-3-5-11-4-2-6-18(10-11)13(19)8-12-9-16-15(21)17-14(12)20/h9,11H,2-8,10H2,1H3,(H2,16,17,20,21)
• InChIKey: UGHGUHHCFMAMKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3841088
• LogD (pH = 7.4): -0.386361
• Log P: -0.3840799
• 摩尔折射率: 80.7039 cm^3
• 极化性: 31.055662 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.93
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6