4-(piperidin-1-yl)-1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 431671
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1nccc(n1)c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H26N6O/c21-18(27)20(26-11-2-1-3-12-26)7-13-25(14-8-20)19-23-10-6-17(24-19)16-5-4-9-22-15-16/h4-6,9-10,15H,1-3,7-8,11-14H2,(H2,21,27)
• InChIKey: GJXQECJYIIHYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• 别名: 1'-[4-(3-pyridinyl)-2-pyrimidinyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.740399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0537356
• LogD (pH = 7.4): 0.73279285
• Log P: 1.4283288
• 摩尔折射率: 105.2439 cm^3
• 极化性: 41.269318 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4