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

• ChemBase编号: 469919
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CC(C)C)CCC1)C)N1CCOCC1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)11-19(24)23-6-4-5-16(13-23)17-12-18(21-15(3)20-17)22-7-9-25-10-8-22/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: XMAVTRQMIMRTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1768389
• LogD (pH = 7.4): 2.5445025
• Log P: 2.5519803
• 摩尔折射率: 99.3748 cm^3
• 极化性: 37.669605 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4