1-(3-phenylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 553674
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C(=O)(C1CN(CCCc2ccccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCc1ccccc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C24H28N4O/c29-24(26-22-12-10-20(11-13-22)23-14-15-25-27-23)21-9-5-17-28(18-21)16-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-15,21H,4-5,8-9,16-18H2,(H,25,27)(H,26,29)
• InChIKey: RBLAPTFMJKPOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7817708
• LogD (pH = 7.4): 2.015688
• Log P: 4.182603
• 摩尔折射率: 119.163 cm^3
• 极化性: 46.21778 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7