6-{1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 630936
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)N1CCOCC1)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C21H26N4O3/c1-15-11-16(4-5-19(15)24-7-9-28-10-8-24)21(27)25-6-2-3-17(13-25)18-12-20(26)23-14-22-18/h4-5,11-12,14,17H,2-3,6-10,13H2,1H3,(H,22,23,26)
• InChIKey: SCQBWELSZJCAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-[1-(3-methyl-4-morpholin-4-ylbenzoyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3003832
• LogD (pH = 7.4): 1.2968993
• Log P: 1.3004793
• 摩尔折射率: 109.586 cm^3
• 极化性: 40.22505 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3