N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 694794
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)21-10-7-15(8-11-21)17(22)18-9-5-6-16-13(3)19-20-14(16)4/h12,15H,5-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: RKHVGTHSJOQCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.127776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8315932
• LogD (pH = 7.4): -0.51173997
• Log P: 1.546215
• 摩尔折射率: 91.6535 cm^3
• 极化性: 34.7623 Å^3
• 极化表面积: 61.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.2
• 极化表面积: 61.02 Å^2