N-(oxolan-2-ylmethyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 701776
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H26N4O3/c22-16(18-12-15-2-1-9-24-15)4-3-13-5-7-21(8-6-13)17(23)14-10-19-20-11-14/h10-11,13,15H,1-9,12H2,(H,18,22)(H,19,20)
• InChIKey: UQOMQAQFCZJCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: 3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.973289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.116991885
• LogD (pH = 7.4): 0.115875326
• Log P: 0.11702551
• 摩尔折射率: 91.1488 cm^3
• 极化性: 34.41175 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.8
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6