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

• ChemBase编号: 820938
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2cnc(nc2)N(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnc(nc1)N(C)C)Oc1ccccc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-6-4-5-7-17(15)27-20(18(25)26)8-10-24(11-9-20)14-16-12-21-19(22-13-16)23(2)3/h4-7,12-13H,8-11,14H2,1-3H3,(H,25,26)
• InChIKey: FAEGEWDNOCPKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9779556
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.07745832
• LogD (pH = 7.4): -0.22572741
• Log P: -0.07811791
• 摩尔折射率: 104.7894 cm^3
• 极化性: 39.60303 Å^3
• 极化表面积: 78.79 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: 2.72
• LOG S: -6.29
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6