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

• ChemBase编号: 521247
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)CCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H30N4O/c30-25(14-11-21-6-2-1-3-7-21)26-18-23-8-4-16-28(20-23)19-22-9-12-24(13-10-22)29-17-5-15-27-29/h1-3,5-7,9-10,12-13,15,17,23H,4,8,11,14,16,18-20H2,(H,26,30)
• InChIKey: OAVFQBUNNXJICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.064613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.639967
• LogD (pH = 7.4): 2.2588842
• Log P: 3.8115513
• 摩尔折射率: 121.8301 cm^3
• 极化性: 47.4591 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8