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

• ChemBase编号: 589709
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(c2cc(OC(C)C)ccc2)C(=O)O)CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)C(N1CCN(CC1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-16(2)27-19-8-5-6-17(14-19)20(21(25)26)24-12-10-23(11-13-24)15-18-7-3-4-9-22-18/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: VHXJAUFBYCXIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2611285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08023613
• LogD (pH = 7.4): -0.1270663
• Log P: -0.06998668
• 摩尔折射率: 104.0448 cm^3
• 极化性: 40.941483 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