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

• ChemBase编号: 504560
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(cc(C2CN(CCC=C(C)C)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: CC(=CCCN1CCCC(C1)c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O/c1-16(2)5-3-7-22-8-4-6-17(14-22)18-13-19(21-15-20-18)23-9-11-24-12-10-23/h5,13,15,17H,3-4,6-12,14H2,1-2H3
• InChIKey: RROANYZDYGAOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{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): -0.20587109
• LogD (pH = 7.4): 1.429839
• Log P: 2.9575472
• 摩尔折射率: 100.5759 cm^3
• 极化性: 37.73847 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: 3.03
• LOG S: -3.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5