2-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 652328
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(csc1C)CN1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-16(13-25-14)11-21-8-6-20(7-9-21)10-15-4-2-3-5-17(15)24-12-18(22)23/h2-5,13H,6-12H2,1H3,(H,22,23)
• InChIKey: PKIXHQBFQDHVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5767212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0317976
• LogD (pH = 7.4): -1.3076088
• Log P: -1.0371175
• 摩尔折射率: 96.9381 cm^3
• 极化性: 37.716564 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: 0.46
• LOG S: -4.3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7