1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 757484
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCCOc2cc1C)n1cccn1
• InChI: InChI=1S/C19H23N3O4/c1-14-11-16-17(26-10-9-25-16)12-15(14)13-21-7-3-19(4-8-21,18(23)24)22-6-2-5-20-22/h2,5-6,11-12H,3-4,7-10,13H2,1H3,(H,23,24)
• InChIKey: VXMXPKKAFOPVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1186745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84657973
• LogD (pH = 7.4): -0.86417305
• Log P: -0.8460876
• 摩尔折射率: 107.1481 cm^3
• 极化性: 37.028683 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.61
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4