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

• ChemBase编号: 660420
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N3O3/c24-19(5-1-3-17-12-21-22-13-17)23-10-2-4-16(14-23)11-15-6-8-18(9-7-15)20(25)26/h6-9,12-13,16H,1-5,10-11,14H2,(H,21,22)(H,25,26)
• InChIKey: KDFIFFCDWCNLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.071854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4515637
• LogD (pH = 7.4): -0.22275887
• Log P: 2.8960195
• 摩尔折射率: 100.4364 cm^3
• 极化性: 37.95565 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.45
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7