3-{1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-2-yl}propanoic acid

• ChemBase编号: 354683
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2cnc(nc2)c2ccccc2)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-18(24)10-9-17-8-4-5-11-22(17)14-15-12-20-19(21-13-15)16-6-2-1-3-7-16/h1-3,6-7,12-13,17H,4-5,8-11,14H2,(H,23,24)
• InChIKey: QLNYNHLNQAENTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-2-yl}propanoic acid
• IUPAC传统名: 3-{1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-2-yl}propanoic acid
• 别名: 3-{1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.82866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24126798
• LogD (pH = 7.4): 0.24130857
• Log P: 0.24608396
• 摩尔折射率: 104.0273 cm^3
• 极化性: 36.69454 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.86
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6