2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)acetic acid

• ChemBase编号: 522561
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)c(cc(cc1C)C)C
• Canonical SMILES: OC(=O)C(c1c(C)cc(cc1C)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-15-12-16(2)19(17(3)13-15)20(21(25)26)24-10-8-23(9-11-24)14-18-6-4-5-7-22-18/h4-7,12-13,20H,8-11,14H2,1-3H3,(H,25,26)
• InChIKey: VERUITAEFFSVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)acetic acid
• IUPAC传统名: [4-(pyridin-2-ylmethyl)piperazin-1-yl](2,4,6-trimethylphenyl)acetic acid
• 别名: mesityl[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2182329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83128715
• LogD (pH = 7.4): 0.843055
• Log P: 0.84843665
• 摩尔折射率: 103.5378 cm^3
• 极化性: 40.038532 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5