{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 849871
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(c([nH]nc1C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H27N3O2/c1-12-14(13(2)17-16-12)9-18-7-4-5-15(10-18,11-19)6-8-20-3/h19H,4-11H2,1-3H3,(H,16,17)
• InChIKey: MGPXUYFXPWUBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.756157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4272826
• LogD (pH = 7.4): -0.6915356
• Log P: 0.5133433
• 摩尔折射率: 82.0966 cm^3
• 极化性: 31.183504 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.76
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6