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

• ChemBase编号: 427311
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cn(nc1)CC=C)CN1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-9-23-15-17(13-21-23)14-22-10-7-20(8-11-22,19(24)25)26-18-6-4-5-16(2)12-18/h3-6,12-13,15H,1,7-11,14H2,2H3,(H,24,25)
• InChIKey: FQEIOIOYBVYUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1173613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2170073
• LogD (pH = 7.4): 0.13504863
• Log P: 0.21540095
• 摩尔折射率: 111.8166 cm^3
• 极化性: 38.651005 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: 2.64
• LOG S: -6.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7