4-(2-methoxyphenoxy)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carboxylic acid

• ChemBase编号: 622583
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cnc(nc1)NC(C)C)C(=O)O
• InChI: InChI=1S/C21H28N4O4/c1-15(2)24-20-22-12-16(13-23-20)14-25-10-8-21(9-11-25,19(26)27)29-18-7-5-4-6-17(18)28-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,27)(H,22,23,24)
• InChIKey: KEHDRSJRPKXKOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7848396
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6122718
• LogD (pH = 7.4): -0.7871122
• Log P: -0.6116983
• 摩尔折射率: 111.144 cm^3
• 极化性: 42.211346 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.99
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8