1-cyclopentanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 698787
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1[nH]c(cc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-25-12-16-10-15(20-21-16)11-19-17(23)13-6-8-22(9-7-13)18(24)14-4-2-3-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BUBSAFSQUWQAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.7773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48170903
• LogD (pH = 7.4): 0.48173004
• Log P: 0.4817483
• 摩尔折射率: 95.1837 cm^3
• 极化性: 36.44182 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.12
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6