2-(2-chloro-5-methylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 758676
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-14-4-5-17(20)16(11-14)18(19(24)25)23-9-7-22(8-10-23)13-15-3-2-6-21-12-15/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)
• InChIKey: KCCWTQAMRCAPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-5-methylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-chloro-5-methylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (2-chloro-5-methylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.17639671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36414835
• LogD (pH = 7.4): 0.26582295
• Log P: 0.36635992
• 摩尔折射率: 98.7824 cm^3
• 极化性: 38.373436 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: 2.21
• LOG S: -4.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5