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

• ChemBase编号: 318524
• 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)C(C)(C)C)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-20-16(12-17(21-14)22-8-10-25-11-9-22)15-6-5-7-23(13-15)18(24)19(2,3)4/h12,15H,5-11,13H2,1-4H3
• InChIKey: JYJZNZQLNNJZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{6-[1-(2,2-dimethylpropanoyl)-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): 2.5750823
• LogD (pH = 7.4): 2.9429061
• Log P: 2.9503858
• 摩尔折射率: 99.3007 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3