2-{4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid

• ChemBase编号: 614842
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(CC(=O)O)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-21-8-10-22(11-9-21)19(25)16-6-7-20-17(13-16)15-4-2-14(3-5-15)12-18(23)24/h2-7,13H,8-12H2,1H3,(H,23,24)
• InChIKey: CGWIQCUKLSECAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid
• 别名: (4-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}phenyl)acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.22
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.28

JChem

• 摩尔折射率: 94.8948 cm^3
• 极化性: 37.404778 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7415714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.033764
• LogD (pH = 7.4): -1.5602474
• Log P: -1.0342416