3-({1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 512369
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCC(Cc2cc(C(=O)O)ccc2)CC1)C(Cn1nccc1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-15(14-23-9-3-8-21-23)19(24)22-10-6-16(7-11-22)12-17-4-2-5-18(13-17)20(25)26/h2-5,8-9,13,15-16H,6-7,10-12,14H2,1H3,(H,25,26)
• InChIKey: OYTYPUGRIYVYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-methyl-3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.073097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2298206
• LogD (pH = 7.4): -0.4450256
• Log P: 2.6728384
• 摩尔折射率: 110.5783 cm^3
• 极化性: 37.882545 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6