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

• ChemBase编号: 376075
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CC3CCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CC1CCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O2/c1-17-15-18(2)28(26-17)21-12-10-20(11-13-21)25-24(30)22-9-5-6-14-27(22)23(29)16-19-7-3-4-8-19/h10-13,15,19,22H,3-9,14,16H2,1-2H3,(H,25,30)
• InChIKey: RSVWAUHDDRBLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6646414
• LogD (pH = 7.4): 3.6659398
• Log P: 3.6659565
• 摩尔折射率: 119.7877 cm^3
• 极化性: 45.81511 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5