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

• ChemBase编号: 641874
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(cn(nc1)C)CN1CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H26N4O/c1-19-11-14(10-17-19)12-20-8-6-13(7-9-20)2-5-16(21)18-15-3-4-15/h10-11,13,15H,2-9,12H2,1H3,(H,18,21)
• InChIKey: SDFNXFRMOVCKKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.705229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0169418
• LogD (pH = 7.4): -0.28395596
• Log P: 0.9310814
• 摩尔折射率: 94.9922 cm^3
• 极化性: 32.26967 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.39
• LOG S: -2.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6