1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 741198
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-13-21(26-16-25-17)27-11-7-20(8-12-27)28-10-4-5-18(15-28)22(29)24-14-19-6-2-3-9-23-19/h2-3,6,9,13,16,18,20H,4-5,7-8,10-12,14-15H2,1H3,(H,24,29)
• InChIKey: UFFFKKOHLPZQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.101383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.772844
• LogD (pH = 7.4): -0.9626444
• Log P: 1.1444373
• 摩尔折射率: 114.3873 cm^3
• 极化性: 43.50734 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.32
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5