4-(3-methylphenoxy)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 520178
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCn2nccc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCn1cccn1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-15-4-2-5-16(14-15)26-19(18(24)25)7-12-21(13-8-19)17(23)6-11-22-10-3-9-20-22/h2-5,9-10,14H,6-8,11-13H2,1H3,(H,24,25)
• InChIKey: UGUUTPYQDAPHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-[3-(pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6889737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19108218
• LogD (pH = 7.4): -1.6855841
• Log P: 1.5040473
• 摩尔折射率: 106.5108 cm^3
• 极化性: 36.77533 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6