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

• ChemBase编号: 712932
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O4/c1-13-11-22(18(25)19-17(13)24)12-16(23)21-5-3-15(4-6-21)14(2)20-7-9-26-10-8-20/h11,14-15H,3-10,12H2,1-2H3,(H,19,24,25)
• InChIKey: UKIWJPGBXDAESQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.007458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.024707
• LogD (pH = 7.4): -1.252354
• Log P: -0.530123
• 摩尔折射率: 96.6857 cm^3
• 极化性: 37.361782 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.98
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4