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

• ChemBase编号: 860228
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H24N4O4/c21-11-13-7-12(8-19-3-5-24-6-4-19)9-20(10-13)16(23)14-1-2-15(22)18-17-14/h1-2,12-13,21H,3-11H2,(H,18,22)/t12-,13+/m1/s1
• InChIKey: KUYFADUGNXULNX-OLZOCXBDSA-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]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.6981945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2202659
• LogD (pH = 7.4): -1.6747464
• Log P: -1.4165798
• 摩尔折射率: 89.3942 cm^3
• 极化性: 33.832943 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: -2.65
• LOG S: -0.7
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4