3-propyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 368551
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CCn1nc(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C18H29N3O3/c1-5-8-18(17(23)24)9-6-10-20(12-18)16(22)7-11-21-15(4)13(2)14(3)19-21/h5-12H2,1-4H3,(H,23,24)
• InChIKey: XNYHKHZCFKFJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-[3-(trimethylpyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-propyl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1948805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8477785
• LogD (pH = 7.4): -0.829874
• Log P: 1.9171641
• 摩尔折射率: 104.0743 cm^3
• 极化性: 35.54042 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: 3.01
• LOG S: -4.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6