4-{1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 748298
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H33N5O2/c1-16-17(2)22-15-23-20(16)24-8-5-19(6-9-24)26-7-3-4-18(14-26)21(27)25-10-12-28-13-11-25/h15,18-19H,3-14H2,1-2H3
• InChIKey: KVJVSNVNXZSOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(5,6-dimethylpyrimidin-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): -2.7379053
• LogD (pH = 7.4): -1.0492682
• Log P: 1.0747617
• 摩尔折射率: 111.4662 cm^3
• 极化性: 42.07736 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.32
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3