N-cyclopropyl-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 615882
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1([nH]nc(c1)C)CN1CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H26N4O/c1-12-10-15(19-18-12)11-20-8-6-13(7-9-20)2-5-16(21)17-14-3-4-14/h10,13-14H,2-9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: GNWIUNASCZAOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.576996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7381022
• LogD (pH = 7.4): 0.03566855
• Log P: 0.8587766
• 摩尔折射率: 84.2452 cm^3
• 极化性: 32.27085 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.64
• LOG S: -2.72
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6