4-(2-phenoxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 703002
• 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)(CC2)CCOc2ccccc2)ncccn1
• Canonical SMILES: OC(=O)C1(CCOc2ccccc2)CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N3O3/c22-16(23)18(9-14-24-15-5-2-1-3-6-15)7-12-21(13-8-18)17-19-10-4-11-20-17/h1-6,10-11H,7-9,12-14H2,(H,22,23)
• InChIKey: VJMFDOAVCUKJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenoxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-phenoxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-phenoxyethyl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.080738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.233656
• LogD (pH = 7.4): -0.3861513
• Log P: 2.3766901
• 摩尔折射率: 90.7694 cm^3
• 极化性: 34.478474 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.9
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6