N-(1-methoxypropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 347021
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(NC(COC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-17-5-4-6-20(23-17)15-25-11-9-21(10-12-25)26-13-7-19(8-14-26)22(27)24-18(2)16-28-3/h4-6,18-19,21H,7-16H2,1-3H3,(H,24,27)
• InChIKey: KZPUOVFBEGBYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.783751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2195685
• LogD (pH = 7.4): -1.6070367
• Log P: 0.79606193
• 摩尔折射率: 112.5273 cm^3
• 极化性: 44.15363 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6