1-[(2-methylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 829141
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-16-23-13-17(14-24-16)15-25-10-8-22(9-11-25,21(26)27)28-20-7-6-18-4-2-3-5-19(18)12-20/h2-7,12-14H,8-11,15H2,1H3,(H,26,27)
• InChIKey: XBUXQQXRVZWREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-methylpyrimidin-5-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0609496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2409354
• LogD (pH = 7.4): -0.39101252
• Log P: -0.24190253
• 摩尔折射率: 106.4482 cm^3
• 极化性: 42.272755 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.05
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5