1-cyclopentyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 723108
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H28N4O/c1-13-10-16(20(2)19-13)11-18-17(22)14-6-5-9-21(12-14)15-7-3-4-8-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: MDWAGIAXCIDEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0817242
• LogD (pH = 7.4): -1.3353839
• Log P: 1.3943274
• 摩尔折射率: 99.3331 cm^3
• 极化性: 34.03108 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4