1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 560771
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H32N6O/c1-2-18-14-26-23(27-15-18)28-11-7-21(8-12-28)29-10-4-6-20(17-29)22(30)25-16-19-5-3-9-24-13-19/h3,5,9,13-15,20-21H,2,4,6-8,10-12,16-17H2,1H3,(H,25,30)
• InChIKey: DYZVPRMXXCBQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-ethylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1756115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4586453
• LogD (pH = 7.4): -0.055904623
• Log P: 1.9739138
• 摩尔折射率: 119.5927 cm^3
• 极化性: 45.352337 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.78
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6