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

• ChemBase编号: 390254
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C3CCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C1CCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16-15-17(2)26(24-16)20-12-10-18(11-13-20)23-22(27)21-9-5-6-14-25(21)19-7-3-4-8-19/h10-13,15,19,21H,3-9,14H2,1-2H3,(H,23,27)
• InChIKey: DURYYVSWRMFEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-cyclopentyl-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1481625
• LogD (pH = 7.4): 2.9149058
• Log P: 3.936229
• 摩尔折射率: 110.7534 cm^3
• 极化性: 42.463432 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4