3-{6-methyl-2-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-4-yl}propanoic acid dihydrochloride

• ChemBase编号: 62668
• 分子式: C16H27Cl2N3O2
• 平均质量: 364.31048
• 单一同位素质量: 363.14803248
• SMILES: c1(nc(cc(n1)C)CCC(=O)O)C1CN(C(C)C)CCC1.Cl.Cl
• Canonical SMILES: OC(=O)CCc1cc(C)nc(n1)C1CCCN(C1)C(C)C.Cl.Cl
• InChI: InChI=1S/C16H25N3O2.2ClH/c1-11(2)19-8-4-5-13(10-19)16-17-12(3)9-14(18-16)6-7-15(20)21;;/h9,11,13H,4-8,10H2,1-3H3,(H,20,21);2*1H
• InChIKey: GHWNOKRDPVMWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-methyl-2-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-4-yl}propanoic acid dihydrochloride
• IUPAC传统名: 3-[2-(1-isopropylpiperidin-3-yl)-6-methylpyrimidin-4-yl]propanoic acid dihydrochloride
• 别名: 3-[2-(1-Isopropyl-piperidin-3-yl)-6-methyl-pyrimidin-4-yl]-propionic acid dihydrochloride

登记号

• MDL号: MFCD21606037
• PubChem SID: 162028407
• PubChem CID: 71298779

理论计算性质

• Acid pKa: 3.6089442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8488891
• LogD (pH = 7.4): -0.86581576
• Log P: -0.8464506
• 摩尔折射率: 82.1627 cm^3
• 极化性: 31.79247 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false