1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 318259
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)(CC=C)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3/c1-3-5-16(15(21)22)6-4-7-18(12-16)10-14-11-19(8-9-20)17-13(14)2/h3,11,20H,1,4-10,12H2,2H3,(H,21,22)
• InChIKey: CNNJPZUTWQBTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4149413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5789245
• LogD (pH = 7.4): -1.579996
• Log P: -1.576998
• 摩尔折射率: 96.3629 cm^3
• 极化性: 32.618 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -4.27
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7