4-{1-[1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 598515
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(nc(nc(c1)C)CC)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H35N5O2/c1-3-20-23-17(2)15-21(24-20)25-9-6-19(7-10-25)27-8-4-5-18(16-27)22(28)26-11-13-29-14-12-26/h15,18-19H,3-14,16H2,1-2H3
• InChIKey: ZCTDXFJAKNLBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(2-ethyl-6-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): -2.8828812
• LogD (pH = 7.4): -0.35989797
• Log P: 1.8579733
• 摩尔折射率: 115.6763 cm^3
• 极化性: 43.915268 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