1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 765735
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H28N4O/c27-22(24-20-7-9-21(10-8-20)26-14-4-13-23-26)19-11-15-25(16-12-19)17-18-5-2-1-3-6-18/h1-2,4,7-10,13-14,18-19H,3,5-6,11-12,15-17H2,(H,24,27)
• InChIKey: OHIGGIXSAMSZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0654531
• LogD (pH = 7.4): 0.8728385
• Log P: 3.535762
• 摩尔折射率: 111.8706 cm^3
• 极化性: 42.388195 Å^3
• 极化表面积: 50.16 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: 3.65
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5