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

• ChemBase编号: 417968
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(C(=O)O)c2ccc(cc2)C(C)C)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(C)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16(2)18-5-7-19(8-6-18)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: PHKNGVFXNGKNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.75261676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47276938
• LogD (pH = 7.4): 0.458014
• Log P: 0.4779557
• 摩尔折射率: 103.1272 cm^3
• 极化性: 40.191807 Å^3
• 极化表面积: 56.67 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: 2.49
• LOG S: -4.67
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6