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

• ChemBase编号: 733759
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1cccnc1)C(=O)O)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-26-17-5-4-15(20)11-16(17)18(19(24)25)23-9-7-22(8-10-23)13-14-3-2-6-21-12-14/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)
• InChIKey: MINHAVXZFDAGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.75

JChem

• 摩尔折射率: 100.2044 cm^3
• 极化性: 39.134052 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.711401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24887821
• LogD (pH = 7.4): -0.59575504
• Log P: -0.25561202