1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 534532
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1csc(c1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-12-8-18-20(9-12)17(16(22)23)3-5-19(6-4-17)10-14-7-15(13(2)21)24-11-14/h7-9,11H,3-6,10H2,1-2H3,(H,22,23)
• InChIKey: PACJVIUTEXFHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5799265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85937965
• LogD (pH = 7.4): -1.0432057
• Log P: -0.86346734
• 摩尔折射率: 103.4834 cm^3
• 极化性: 35.146687 Å^3
• 极化表面积: 75.43 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: 1.4
• LOG S: -5.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5