1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one

• ChemBase编号: 562267
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCCCC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCCCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-4-5-8-20(25)24-9-6-7-17(15-24)18-14-19(22-16(2)21-18)23-10-12-26-13-11-23/h14,17H,3-13,15H2,1-2H3
• InChIKey: IISQSWROTSACBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• 别名: 4-[6-(1-hexanoyl-3-piperidinyl)-2-methyl-4-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7097943
• LogD (pH = 7.4): 3.0770552
• Log P: 3.0845277
• 摩尔折射率: 104.0282 cm^3
• 极化性: 39.508354 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6