1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 771296
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1C)C)NCc1cccnc1
• InChI: InChI=1S/C23H32N6O/c1-17-18(2)26-16-27-22(17)28-11-7-21(8-12-28)29-10-4-6-20(15-29)23(30)25-14-19-5-3-9-24-13-19/h3,5,9,13,16,20-21H,4,6-8,10-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: WZMHUUQBPJMSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5,6-dimethylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.227551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.301925
• LogD (pH = 7.4): -0.5598124
• Log P: 1.5763868
• 摩尔折射率: 119.9507 cm^3
• 极化性: 45.2716 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: 1.1
• LOG S: -1.82
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5