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

• ChemBase编号: 365443
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N5O4/c1-12(18(20)25)23-8-5-14(6-9-23)24-17(4-7-21-24)22-19(26)13-2-3-15-16(10-13)28-11-27-15/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: REGWFGJAVNDXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-carbamoylethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(1-carbamoylethyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2-amino-1-methyl-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.111401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4627684
• LogD (pH = 7.4): 0.14988023
• Log P: 0.47212622
• 摩尔折射率: 113.3669 cm^3
• 极化性: 38.93098 Å^3
• 极化表面积: 111.71 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: 2
• Log P: 0.28
• LOG S: -3.56
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 5