1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 324920
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C21H25N3O4/c1-15-11-22-24(12-15)21(20(25)26)6-8-23(9-7-21)13-16-10-17-4-3-5-18(27-2)19(17)28-14-16/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26)
• InChIKey: IHVULTSMOIXMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.21172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58319753
• LogD (pH = 7.4): -0.6161862
• Log P: -0.5829346
• 摩尔折射率: 117.2311 cm^3
• 极化性: 40.531273 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.82
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5