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

• ChemBase编号: 825658
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(C1CN(C2CCN(c3ncncc3CCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H35N5O2/c1-2-4-18-15-23-17-24-21(18)25-9-6-20(7-10-25)27-8-3-5-19(16-27)22(28)26-11-13-29-14-12-26/h15,17,19-20H,2-14,16H2,1H3
• InChIKey: VYRCMHFPQWAGFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6703691
• LogD (pH = 7.4): -0.26879522
• Log P: 1.8325288
• 摩尔折射率: 116.0767 cm^3
• 极化性: 43.992477 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.95
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5