4-[(4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 837556
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(N2CCC(C(=O)O)(Cc3ccc(cc3)OC)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1)CC1(CCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-15-5-3-14(4-6-15)13-18(16(22)23)7-11-21(12-8-18)17-19-9-2-10-20-17/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: DUTRNVCEDRCWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methoxybenzyl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0634003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2892505
• LogD (pH = 7.4): -0.32021803
• Log P: 2.4416912
• 摩尔折射率: 91.139 cm^3
• 极化性: 34.475803 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.89
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5