1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 791531
• 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)c2cc3c(OCCC3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCCO2)n1cccn1
• InChI: InChI=1S/C19H21N3O4/c23-17(15-4-5-16-14(13-15)3-1-12-26-16)21-10-6-19(7-11-21,18(24)25)22-9-2-8-20-22/h2,4-5,8-9,13H,1,3,6-7,10-12H2,(H,24,25)
• InChIKey: UOMGULVIFDVRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3933704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5744288
• LogD (pH = 7.4): -1.868389
• Log P: 1.3514224
• 摩尔折射率: 105.8524 cm^3
• 极化性: 35.845512 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: 1.83
• LOG S: -3.35
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3