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

• ChemBase编号: 727705
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(Cc2cnc(nc2)COC)CC(CC=C)(CO)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C16H25N3O2/c1-3-5-16(13-20)6-4-7-19(12-16)10-14-8-17-15(11-21-2)18-9-14/h3,8-9,20H,1,4-7,10-13H2,2H3
• InChIKey: AOSJKTATJWYOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2269992
• LogD (pH = 7.4): 0.5385823
• Log P: 1.1892552
• 摩尔折射率: 84.3753 cm^3
• 极化性: 32.49741 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.61
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7