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

• ChemBase编号: 331477
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O/c1-23-14-19(13-22-23)16-24-11-5-8-18(15-24)12-21-20(25)10-9-17-6-3-2-4-7-17/h2-4,6-7,13-14,18H,5,8-12,15-16H2,1H3,(H,21,25)
• InChIKey: GLQYVFZHPONJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.856869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47895014
• LogD (pH = 7.4): 1.2951881
• Log P: 2.153593
• 摩尔折射率: 112.3718 cm^3
• 极化性: 38.913643 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7