N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 480753
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3S/c1-12-18-14(10-25-12)9-20-4-6-21(7-5-20)17(22)19-13-2-3-15-16(8-13)24-11-23-15/h2-3,8,10H,4-7,9,11H2,1H3,(H,19,22)
• InChIKey: MRHSROSETJURLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.154518
• LogD (pH = 7.4): 1.3791499
• Log P: 1.3829184
• 摩尔折射率: 94.9476 cm^3
• 极化性: 36.157677 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.04
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3