3-(prop-2-en-1-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 497459
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)O)(CC=C)CCC1)C)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-5-9-18(17(23)24)10-6-11-21(12-18)16(22)8-7-15-13(2)19-20(4)14(15)3/h5H,1,6-12H2,2-4H3,(H,23,24)
• InChIKey: SQBGGPHRBPXRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(prop-2-en-1-yl)-1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.112326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28902146
• LogD (pH = 7.4): -1.3470443
• Log P: 1.4097427
• 摩尔折射率: 104.2018 cm^3
• 极化性: 35.290615 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: 2.12
• LOG S: -3.44
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6