1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 692781
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCC=CC1)n1cccn1
• InChI: InChI=1S/C16H23N3O2/c20-15(21)16(19-10-4-9-17-19)7-11-18(12-8-16)13-14-5-2-1-3-6-14/h1-2,4,9-10,14H,3,5-8,11-13H2,(H,20,21)
• InChIKey: SWZWUIVUDMYRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5416784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84836197
• LogD (pH = 7.4): -0.8448935
• Log P: -0.8446988
• 摩尔折射率: 93.3985 cm^3
• 极化性: 31.417454 Å^3
• 极化表面积: 58.36 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: 2.68
• LOG S: -5.67
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4