4-{1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 748780
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cnc(nc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H31N5O3/c1-16-22-13-18(14-23-16)21(28)24-7-4-19(5-8-24)26-6-2-3-17(15-26)20(27)25-9-11-29-12-10-25/h13-14,17,19H,2-12,15H2,1H3
• InChIKey: FTPCUBOYQGDHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(2-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): -4.0345736
• LogD (pH = 7.4): -2.5999877
• Log P: -0.57165736
• 摩尔折射率: 110.5876 cm^3
• 极化性: 42.04343 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: -0.7
• LOG S: -2.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3