1-(4,6-dimethylpyrimidin-2-yl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 582404
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(N2CCC(N3CCCCC3)(C(=O)N)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C17H27N5O/c1-13-12-14(2)20-16(19-13)21-10-6-17(7-11-21,15(18)23)22-8-4-3-5-9-22/h12H,3-11H2,1-2H3,(H2,18,23)
• InChIKey: YIWIMEWHKHQJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(4,6-dimethyl-2-pyrimidinyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.861074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.671239
• LogD (pH = 7.4): 0.16913211
• Log P: 0.8756658
• 摩尔折射率: 91.8196 cm^3
• 极化性: 34.743736 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.93
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3