2-[4-(propan-2-yloxy)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 527067
• 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(Cc2cnccc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-16(2)27-19-7-5-18(6-8-19)20(21(25)26)24-12-10-23(11-13-24)15-17-4-3-9-22-14-17/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: SFDYXNVHQRJPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yloxy)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (4-isopropoxyphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.4940176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15407595
• LogD (pH = 7.4): -0.19359088
• Log P: -0.14983279
• 摩尔折射率: 104.567 cm^3
• 极化性: 40.9406 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