1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 414194
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-15-5-3-4-6-17(15)27-20(19(24)25)7-9-23(10-8-20)13-16-11-21-18(14-26-2)22-12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: KELKLBQPVDHTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9141874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9741379
• LogD (pH = 7.4): -1.1433798
• Log P: -0.97400403
• 摩尔折射率: 101.4926 cm^3
• 极化性: 39.161106 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.21
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7