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

• ChemBase编号: 838895
• 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)C(CC)(C)C)CCC1)C)N1CCOCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-5-20(3,4)19(25)24-8-6-7-16(14-24)17-13-18(22-15(2)21-17)23-9-11-26-12-10-23/h13,16H,5-12,14H2,1-4H3
• InChIKey: VRUOKDAXQWCHJB-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}butan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-{6-[1-(2,2-dimethylbutanoyl)-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): 2.995447
• LogD (pH = 7.4): 3.363147
• Log P: 3.370625
• 摩尔折射率: 103.9017 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4