1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 684230
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)N1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c1-22(2,28)11-10-19-6-8-20(9-7-19)18-25-16-12-23(13-17-25,21(24)27)26-14-4-3-5-15-26/h6-9,28H,3-5,10-18H2,1-2H3,(H2,24,27)
• InChIKey: JJJWONMHIBTOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.336304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1630666
• LogD (pH = 7.4): 0.49667916
• Log P: 2.3540344
• 摩尔折射率: 115.3693 cm^3
• 极化性: 44.984516 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 7