1-(4-aminopyrimidin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 711011
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c21-17-7-10-22-19(23-17)24-11-8-20(9-12-24,18(25)26)27-16-6-5-14-3-1-2-4-15(14)13-16/h1-7,10,13H,8-9,11-12H2,(H,25,26)(H2,21,22,23)
• InChIKey: QHHHNNMYOHKWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.586654
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2470165
• LogD (pH = 7.4): 0.8246358
• Log P: 1.2605934
• 摩尔折射率: 102.6696 cm^3
• 极化性: 39.41315 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.91
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4