N-(2-methoxyethyl)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 413274
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1nnccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C19H29N5O3/c1-27-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)19(26)17-5-2-8-21-22-17/h2,5,8,15-16H,3-4,6-7,9-14H2,1H3,(H,20,25)
• InChIKey: AUPMSWQSOUFRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.530206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.275948
• LogD (pH = 7.4): -2.9249787
• Log P: -0.9147716
• 摩尔折射率: 103.7056 cm^3
• 极化性: 39.17641 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -1.59
• LOG S: -1.89
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6