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

• ChemBase编号: 439505
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-23-11-7-21(26-17)27-13-8-20(9-14-27)28-12-4-5-18(16-28)22(29)25-15-19-6-2-3-10-24-19/h2-3,6-7,10-11,18,20H,4-5,8-9,12-16H2,1H3,(H,25,29)
• InChIKey: ZXMATLHLZGZMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.567818
• LogD (pH = 7.4): -0.41886458
• Log P: 1.7164645
• 摩尔折射率: 114.4202 cm^3
• 极化性: 43.508743 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: 0.46
• LOG S: -1.17
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5