1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 620986
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(C(=O)O)(CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H29N3O3/c1-16(2,3)14-10-13(18-19-14)11-20-8-5-6-17(12-20,15(21)22)7-9-23-4/h10H,5-9,11-12H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: HPRLPJAEMUUFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1037488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52173424
• LogD (pH = 7.4): -0.5932568
• Log P: -0.52300066
• 摩尔折射率: 90.3191 cm^3
• 极化性: 34.850483 Å^3
• 极化表面积: 78.45 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: 1.8
• LOG S: -5.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7