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

• ChemBase编号: 539934
• 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(=O)CCN)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O4/c20-7-3-18(25)23-9-5-14(6-10-23)24-17(4-8-21-24)22-19(26)13-1-2-15-16(11-13)28-12-27-15/h1-2,4,8,11,14H,3,5-7,9-10,12,20H2,(H,22,26)
• InChIKey: FCNBVUHFLWSBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1620228
• LogD (pH = 7.4): -1.939215
• Log P: -0.22790149
• 摩尔折射率: 113.2965 cm^3
• 极化性: 39.007904 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: 0.08
• LOG S: -3.39
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 5