4-{2-methyl-6-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 840568
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(nc(c1)C1CN(CCC=C(C)C)CCC1)C)N1CCOCC1
• Canonical SMILES: CC(=CCCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)6-4-8-23-9-5-7-18(15-23)19-14-20(22-17(3)21-19)24-10-12-25-13-11-24/h6,14,18H,4-5,7-13,15H2,1-3H3
• InChIKey: SIRYFJGOHCQXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{2-methyl-6-[1-(4-methyl-3-penten-1-yl)-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): 0.20847288
• LogD (pH = 7.4): 1.9663932
• Log P: 3.481484
• 摩尔折射率: 105.2003 cm^3
• 极化性: 39.504284 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5