6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 368661
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H26N4O4/c1-19-16(23)3-2-15(18-19)17(24)21-10-13(8-14(11-21)12-22)9-20-4-6-25-7-5-20/h2-3,13-14,22H,4-12H2,1H3/t13-,14+/m1/s1
• InChIKey: QIDQKMVAVOUMMK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9966435
• LogD (pH = 7.4): -1.4492112
• Log P: -1.1929038
• 摩尔折射率: 94.2909 cm^3
• 极化性: 35.663094 Å^3
• 极化表面积: 85.68 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: 1
• Log P: -2.88
• LOG S: -0.61
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4