N-(2-methoxyethyl)-1-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 549103
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H29N5O4/c1-28-12-8-20-18(26)14-3-2-9-24(13-14)15-6-10-23(11-7-15)19(27)16-4-5-17(25)22-21-16/h4-5,14-15H,2-3,6-13H2,1H3,(H,20,26)(H,22,25)
• InChIKey: CSEUZDWQDZOYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.935205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.464029
• LogD (pH = 7.4): -3.2047296
• Log P: -1.5837365
• 摩尔折射率: 105.2893 cm^3
• 极化性: 39.939346 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.59
• LOG S: -2.01
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6