3-{1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 452421
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-9-5-8-18(11-23)16-6-4-7-17(10-16)21(27)28/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3,(H,27,28)
• InChIKey: XCYJEZGFIDAYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.055752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.055913746
• LogD (pH = 7.4): -1.7203077
• Log P: 1.2369012
• 摩尔折射率: 116.7704 cm^3
• 极化性: 39.72275 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5