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

• ChemBase编号: 863133
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CCC=C(C)C)C)N1CCOCC1
• Canonical SMILES: CC(=CCCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)5-4-8-23-9-6-18(7-10-23)19-15-20(22-17(3)21-19)24-11-13-25-14-12-24/h5,15,18H,4,6-14H2,1-3H3
• InChIKey: MHWAXWRTOOBKRP-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-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{2-methyl-6-[1-(4-methyl-3-penten-1-yl)-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): -0.28232008
• LogD (pH = 7.4): 1.4779792
• Log P: 3.3355443
• 摩尔折射率: 105.3543 cm^3
• 极化性: 39.50467 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: 2.92
• LOG S: -3.2
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5