1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 768417
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H21N3O4/c23-17(16-7-6-14-4-1-2-5-15(14)26-16)21-12-8-19(9-13-21,18(24)25)22-11-3-10-20-22/h1-5,10-11,16H,6-9,12-13H2,(H,24,25)
• InChIKey: JVMMDTDXIORPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5024352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43254992
• LogD (pH = 7.4): -1.8057221
• Log P: 1.4162322
• 摩尔折射率: 104.4261 cm^3
• 极化性: 36.129345 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3