{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 471310
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(nc(cc1N1CC(CC=C)(CO)CCC1)CC)N1CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-6-19(15-24)7-5-8-23(14-19)17-13-16(4-2)20-18(21-17)22-9-11-25-12-10-22/h3,13,24H,1,4-12,14-15H2,2H3
• InChIKey: BHNHGOVSCIBCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.412572
• LogD (pH = 7.4): 2.7398944
• Log P: 3.0501902
• 摩尔折射率: 102.1644 cm^3
• 极化性: 37.974434 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6