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

• ChemBase编号: 771740
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(csc1C)CN1CCN(C(C(=O)O)c2ccc(cc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(C)C)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(2)16-4-6-17(7-5-16)19(20(24)25)23-10-8-22(9-11-23)12-18-13-26-15(3)21-18/h4-7,13-14,19H,8-12H2,1-3H3,(H,24,25)
• InChIKey: VLJDZTSCFUMFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -1.0359464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0513798
• LogD (pH = 7.4): 0.49087483
• Log P: 1.0366433
• 摩尔折射率: 104.411 cm^3
• 极化性: 40.622112 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: 2.87
• LOG S: -6.44
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6