(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 614592
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(CN2CC(CC=C)(CO)CCC2)cn1)N1CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-4-18(15-23)5-3-6-21(14-18)13-16-11-19-17(20-12-16)22-7-9-24-10-8-22/h2,11-12,23H,1,3-10,13-15H2
• InChIKey: WOUOQTQRGCURHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: (3-allyl-1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0657037
• LogD (pH = 7.4): 0.7038549
• Log P: 1.4571797
• 摩尔折射率: 96.7466 cm^3
• 极化性: 36.59705 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.54
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6