4-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 528726
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H35N5O2/c1-3-18-15-23-17(2)24-21(18)25-9-6-20(7-10-25)27-8-4-5-19(16-27)22(28)26-11-13-29-14-12-26/h15,19-20H,3-14,16H2,1-2H3
• InChIKey: XFMIVMBRYRDMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(5-ethyl-2-methylpyrimidin-4-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1604419
• LogD (pH = 7.4): -0.21162963
• Log P: 1.9283216
• 摩尔折射率: 116.1001 cm^3
• 极化性: 43.916546 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4