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

• ChemBase编号: 553591
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H32N4O2/c1-14-18(15(2)23-22-14)8-5-11-21-19(25)16-9-12-24(13-10-16)20(26)17-6-3-4-7-17/h16-17H,3-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GMAKQFVLJWABPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6652141
• LogD (pH = 7.4): 1.6686164
• Log P: 1.6686599
• 摩尔折射率: 103.3585 cm^3
• 极化性: 39.250515 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: 2.09
• LOG S: -3.61
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6