5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 665280
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c(=O)[nH]c(nc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H26N4O4/c1-12-18-7-15(16(23)19-12)17(24)21-9-13(6-14(10-21)11-22)8-20-2-4-25-5-3-20/h7,13-14,22H,2-6,8-11H2,1H3,(H,18,19,23)/t13-,14-/m1/s1
• InChIKey: AAHUOTJQWJQADU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.0192995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8045995
• LogD (pH = 7.4): -2.2663395
• Log P: -2.1162796
• 摩尔折射率: 92.5859 cm^3
• 极化性: 35.663094 Å^3
• 极化表面积: 94.47 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: 6
• 质子供体: 2
• Log P: -2.71
• LOG S: -0.75
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4