1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 498706
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(nn1)C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-7-8-21(26-25-17)27-13-9-20(10-14-27)28-12-4-5-18(16-28)22(29)24-15-19-6-2-3-11-23-19/h2-3,6-8,11,18,20H,4-5,9-10,12-16H2,1H3,(H,24,29)
• InChIKey: BJOFSIXOIMCMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-methylpyridazin-3-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.547938
• LogD (pH = 7.4): -1.2193241
• Log P: 0.8705053
• 摩尔折射率: 115.4294 cm^3
• 极化性: 43.517246 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.38
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5