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

• ChemBase编号: 710097
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H31N5O3/c1-16-19(13-22-15-23-16)21(28)24-7-4-18(5-8-24)26-6-2-3-17(14-26)20(27)25-9-11-29-12-10-25/h13,15,17-18H,2-12,14H2,1H3
• InChIKey: ADTAEBSAQJUXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(4-methylpyrimidin-5-yl)carbonyl]-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): -4.2072473
• LogD (pH = 7.4): -2.863479
• Log P: -0.8431687
• 摩尔折射率: 110.5547 cm^3
• 极化性: 42.042633 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.98
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3