1-cycloheptyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 682961
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCCCn2nccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c24-18-10-9-16(15-23(18)17-7-3-1-2-4-8-17)19(25)20-11-5-13-22-14-6-12-21-22/h6,12,14,16-17H,1-5,7-11,13,15H2,(H,20,25)
• InChIKey: KSONACGUARTOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.716121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4172642
• LogD (pH = 7.4): 1.417399
• Log P: 1.4174007
• 摩尔折射率: 108.0334 cm^3
• 极化性: 37.570305 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.29
• LOG S: -3.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6