(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 324704
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(cnc1)CCOC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C16H27N3O2/c1-3-5-16(13-20)6-4-7-18(12-16)11-15-10-17-14-19(15)8-9-21-2/h3,10,14,20H,1,4-9,11-13H2,2H3
• InChIKey: FXYIYCKBCSGCBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5627877
• LogD (pH = 7.4): 0.045535848
• Log P: 0.79059225
• 摩尔折射率: 85.4057 cm^3
• 极化性: 32.865604 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.45
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8