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

• ChemBase编号: 505148
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(NC(C)(C)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-17-6-5-7-19(23-17)16-25-12-10-20(11-13-25)26-14-8-18(9-15-26)21(27)24-22(2,3)4/h5-7,18,20H,8-16H2,1-4H3,(H,24,27)
• InChIKey: SJBCRKORKMLTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.929129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5352085
• LogD (pH = 7.4): -0.9226765
• Log P: 1.4804221
• 摩尔折射率: 110.8706 cm^3
• 极化性: 43.470566 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5