[1-(isoquinolin-1-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 758039
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(N2CC(CC=C)(CO)CCC2)c2c(ccn1)cccc2
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1nccc2c1cccc2
• InChI: InChI=1S/C18H22N2O/c1-2-9-18(14-21)10-5-12-20(13-18)17-16-7-4-3-6-15(16)8-11-19-17/h2-4,6-8,11,21H,1,5,9-10,12-14H2
• InChIKey: MIEZVFBBVYHKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(isoquinolin-1-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(isoquinolin-1-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: (3-allyl-1-isoquinolin-1-ylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.060753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.275001
• LogD (pH = 7.4): 3.2625306
• Log P: 3.3452694
• 摩尔折射率: 87.1259 cm^3
• 极化性: 34.3578 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.97
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4