N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 341152
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4S/c1-28-11-18(24)22-8-5-14(6-9-22)23-17(4-7-20-23)21-19(25)13-2-3-15-16(10-13)27-12-26-15/h2-4,7,10,14H,5-6,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: FDASJOXOSGTJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0727199
• LogD (pH = 7.4): 1.0727886
• Log P: 1.0727903
• 摩尔折射率: 117.7176 cm^3
• 极化性: 40.54641 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.15
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4