1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 678954
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c(C)nn(c1C)CC)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-5-8-17(16(21)22)9-7-10-19(12-17)11-15-13(3)18-20(6-2)14(15)4/h5H,1,6-12H2,2-4H3,(H,21,22)
• InChIKey: XSHFBZJBGWPERL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.64

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5189228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33361095
• LogD (pH = 7.4): -0.332209
• Log P: -0.3308236
• 摩尔折射率: 99.9689 cm^3
• 极化性: 33.742283 Å^3
• 极化表面积: 58.36 Å^2