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

• ChemBase编号: 755055
• 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)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H33N5O2/c1-16-14-17(2)23-21(22-16)25-8-5-19(6-9-25)26-7-3-4-18(15-26)20(27)24-10-12-28-13-11-24/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: NWMSLCVADRSRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(4,6-dimethylpyrimidin-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): -2.6683044
• LogD (pH = 7.4): -1.2429622
• Log P: 0.777039
• 摩尔折射率: 110.649 cm^3
• 极化性: 42.079857 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: 2.58
• LOG S: -4.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3