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

• ChemBase编号: 641178
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CC(C)C)CC1)C)N1CCOCC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)12-19(24)23-6-4-16(5-7-23)17-13-18(21-15(3)20-17)22-8-10-25-11-9-22/h13-14,16H,4-12H2,1-3H3
• InChIKey: YEBZGNJHHMJZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-{2-methyl-6-[1-(3-methylbutanoyl)-4-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): 2.0120203
• LogD (pH = 7.4): 2.3979917
• Log P: 2.4060407
• 摩尔折射率: 99.5288 cm^3
• 极化性: 37.669727 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: 1.36
• LOG S: -2.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4