{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 532883
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H27N3O/c1-3-10-19(15-23)11-7-12-21(14-19)13-18-20-16-8-5-6-9-17(16)22(18)4-2/h3,5-6,8-9,23H,1,4,7,10-15H2,2H3
• InChIKey: RNJNMOUIFSQQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48337978
• LogD (pH = 7.4): 2.2103703
• Log P: 2.7522693
• 摩尔折射率: 94.516 cm^3
• 极化性: 37.88521 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.71
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6