2-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 522760
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1c(csc1C)CN1CCN(C(c2cc3c(OCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3O4S/c1-12-19-14(10-26-12)9-20-4-6-21(7-5-20)17(18(22)23)13-2-3-15-16(8-13)25-11-24-15/h2-3,8,10,17H,4-7,9,11H2,1H3,(H,22,23)
• InChIKey: ZMEVXNMUQCXFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• 别名: 1,3-benzodioxol-5-yl{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6614027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7210036
• LogD (pH = 7.4): -1.4782752
• Log P: -0.70368314
• 摩尔折射率: 95.9871 cm^3
• 极化性: 37.701626 Å^3
• 极化表面积: 75.13 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.19
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5