4-phenoxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 695372
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnc(n1)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-15(2)18-21-11-8-16(22-18)14-23-12-9-20(10-13-23,19(24)25)26-17-6-4-3-5-7-17/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: IQQSBZIDCJYJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8530493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11838478
• LogD (pH = 7.4): -0.23931792
• Log P: 0.1240182
• 摩尔折射率: 98.6772 cm^3
• 极化性: 38.456547 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.59
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6