2-[4-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 700696
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCN(CC1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-16(2)27-19-8-6-17(7-9-19)20(21(25)26)24-13-11-23(12-14-24)15-18-5-3-4-10-22-18/h3-10,16,20H,11-15H2,1-2H3,(H,25,26)
• InChIKey: LZSAZTPCPNZQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yloxy)phenyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (4-isopropoxyphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2551329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.081077844
• LogD (pH = 7.4): -0.12406705
• Log P: -0.07069693
• 摩尔折射率: 104.0448 cm^3
• 极化性: 40.941444 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.33
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7