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

• ChemBase编号: 687853
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(nn1)C)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O/c1-17-6-7-21(26-25-17)27-12-8-20(9-13-27)28-11-3-5-19(16-28)22(29)24-15-18-4-2-10-23-14-18/h2,4,6-7,10,14,19-20H,3,5,8-9,11-13,15-16H2,1H3,(H,24,29)
• InChIKey: ICTPEZUTVFMTCL-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-methylpyridazin-3-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.217607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6868117
• LogD (pH = 7.4): -1.3234156
• Log P: 0.78903335
• 摩尔折射率: 115.9516 cm^3
• 极化性: 43.516403 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