N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 725371
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC(C)(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H31N3O/c1-16(2,3)17-15(20)13-6-5-9-19(12-13)14-7-10-18(4)11-8-14/h13-14H,5-12H2,1-4H3,(H,17,20)
• InChIKey: XETHINUHJAPLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(tert-butyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.087645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2094727
• LogD (pH = 7.4): -1.9045471
• Log P: 0.9166868
• 摩尔折射率: 84.1916 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3