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

• ChemBase编号: 501131
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-6-17-13-18(22-21-17)14-23(2)19(25)16-9-11-24(12-10-16)20(26)15-7-4-5-8-15/h13,15-16H,3-12,14H2,1-2H3,(H,21,22)
• InChIKey: GWYSJFLJHVZTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0761569
• LogD (pH = 7.4): 2.076297
• Log P: 2.076299
• 摩尔折射率: 102.9105 cm^3
• 极化性: 39.327953 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6