4-{2-methyl-6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 481251
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2ccncc2)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-15-22-18(13-19(23-15)24-9-11-27-12-10-24)17-3-2-8-25(14-17)20(26)16-4-6-21-7-5-16/h4-7,13,17H,2-3,8-12,14H2,1H3
• InChIKey: SXQXVJGYNUDBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-[6-(1-isonicotinoyl-3-piperidinyl)-2-methyl-4-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2931912
• LogD (pH = 7.4): 1.6631951
• Log P: 1.6707027
• 摩尔折射率: 104.1119 cm^3
• 极化性: 38.791794 Å^3
• 极化表面积: 71.45 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: -0.59
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3