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

• ChemBase编号: 858873
• 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)NCc4ncccc4)CCC3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c1-2-19-14-22(27-17-26-19)28-12-8-21(9-13-28)29-11-5-6-18(16-29)23(30)25-15-20-7-3-4-10-24-20/h3-4,7,10,14,17-18,21H,2,5-6,8-9,11-13,15-16H2,1H3,(H,25,30)
• InChIKey: RUMBRFCLAJMJIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9619421
• LogD (pH = 7.4): -0.25590926
• Log P: 1.8449731
• 摩尔折射率: 119.0142 cm^3
• 极化性: 45.34804 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: 1.17
• LOG S: -1.88
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6