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

• ChemBase编号: 736315
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C
• InChI: InChI=1S/C20H31N5O2/c1-16-13-19(22-15-21-16)23-7-4-18(5-8-23)25-6-2-3-17(14-25)20(26)24-9-11-27-12-10-24/h13,15,17-18H,2-12,14H2,1H3
• InChIKey: UKNZVMOYTJUIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(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): -3.3480196
• LogD (pH = 7.4): -1.556665
• Log P: 0.56134033
• 摩尔折射率: 106.425 cm^3
• 极化性: 40.314194 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: 1.06
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3