1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 376590
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H23N3O3/c1-14-11-16-12-15(3-4-17(16)25-14)13-21-9-5-19(6-10-21,18(23)24)22-8-2-7-20-22/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,23,24)
• InChIKey: KIPGEQZMMIBBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2076616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5745897
• LogD (pH = 7.4): -0.58886486
• Log P: -0.5737789
• 摩尔折射率: 105.3411 cm^3
• 极化性: 36.328247 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4