{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 824087
• 分子式: C14H22ClN3O
• 平均质量: 283.79698
• 单一同位素质量: 283.14514002
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H22ClN3O/c1-3-5-14(10-19)6-4-7-18(9-14)8-12-13(15)11(2)16-17-12/h3,19H,1,4-10H2,2H3,(H,16,17)
• InChIKey: PZGJADIDZHBFQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.7229595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15791956
• LogD (pH = 7.4): 1.59258
• Log P: 1.7719605
• 摩尔折射率: 79.5944 cm^3
• 极化性: 30.393744 Å^3

Provided by Chembridge

• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.2