1-cyclobutanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 399551
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-13-17(14(2)22-21-13)7-4-10-20-18(24)15-8-11-23(12-9-15)19(25)16-5-3-6-16/h15-16H,3-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: CLQHPWGFGVUMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.087264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2206457
• LogD (pH = 7.4): 1.2240477
• Log P: 1.2240913
• 摩尔折射率: 98.7575 cm^3
• 极化性: 37.412556 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6