(3S)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 748979
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C13H19N3O3/c1-15-8-10(7-14-15)4-5-12(17)16-6-2-3-11(9-16)13(18)19/h7-8,11H,2-6,9H2,1H3,(H,18,19)/t11-/m0/s1
• InChIKey: SMPUWCQZGYQWRE-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0439234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1211699
• LogD (pH = 7.4): -2.7844923
• Log P: 0.35285044
• 摩尔折射率: 80.7135 cm^3
• 极化性: 26.528746 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.39
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4