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

• ChemBase编号: 497577
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)OC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-27-19-13-18(21-15-22-19)23-7-4-17(5-8-23)25-6-2-3-16(14-25)20(26)24-9-11-28-12-10-24/h13,15-17H,2-12,14H2,1H3
• InChIKey: RUKCXDFIGMRUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5601575
• LogD (pH = 7.4): -1.1906781
• Log P: 0.8667564
• 摩尔折射率: 108.6102 cm^3
• 极化性: 41.09004 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.24
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4