1-cyclopentanecarbonyl-N-methyl-N-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 542853
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2n[nH]cc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1cc[nH]n1
• InChI: InChI=1S/C17H26N4O2/c1-20(12-15-6-9-18-19-15)16(22)14-7-10-21(11-8-14)17(23)13-4-2-3-5-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,18,19)
• InChIKey: YOWVEPIPPNMKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90958726
• LogD (pH = 7.4): 0.9096457
• Log P: 0.9096465
• 摩尔折射率: 88.6358 cm^3
• 极化性: 33.89355 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4