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

• ChemBase编号: 414446
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-17-14-22-21(23-15-17)25-8-5-19(6-9-25)26-7-3-4-18(16-26)20(27)24-10-12-28-13-11-24/h14-15,18-19H,2-13,16H2,1H3
• InChIKey: RXPWBDYDZQAJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(5-ethylpyrimidin-2-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): -1.8937392
• LogD (pH = 7.4): -0.5518687
• Log P: 1.4722887
• 摩尔折射率: 111.1082 cm^3
• 极化性: 42.15703 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: 2.65
• LOG S: -4.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4