6-[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 472739
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H31N5O4/c1-13(2)22-6-3-14(4-7-22)24-9-8-23(12-15(24)5-10-25)18(27)16-11-17(26)21-19(28)20-16/h11,13-15,25H,3-10,12H2,1-2H3,(H2,20,21,26,28)
• InChIKey: WKZLGQVSBFYZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.736033
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.6043944
• LogD (pH = 7.4): -3.6410728
• Log P: -2.529052
• 摩尔折射率: 106.3867 cm^3
• 极化性: 40.653408 Å^3
• 极化表面积: 105.22 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: 6
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.74
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5