4-(3-fluorophenoxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 555003
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(cn(nc1)CC=C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-8-23-14-15(12-21-23)13-22-9-6-19(7-10-22,18(24)25)26-17-5-3-4-16(20)11-17/h2-5,11-12,14H,1,6-10,13H2,(H,24,25)
• InChIKey: VBDUFQYAADUOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.957276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15438853
• LogD (pH = 7.4): -0.2507609
• Log P: -0.1556195
• 摩尔折射率: 106.9918 cm^3
• 极化性: 36.580822 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7