1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 824110
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)c1nnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnn1)NCc1cccnc1
• InChI: InChI=1S/C22H28N6O2/c29-21(24-15-17-4-1-9-23-14-17)18-5-3-11-28(16-18)19-7-12-27(13-8-19)22(30)20-6-2-10-25-26-20/h1-2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,(H,24,29)
• InChIKey: ISQRIFOEQVZOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7826462
• LogD (pH = 7.4): -2.3560014
• Log P: -0.36099544
• 摩尔折射率: 115.1178 cm^3
• 极化性: 43.4671 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -0.95
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5