N-[(1-benzylpiperidin-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 437018
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-20(17(2)24-23-16)8-9-21(26)22-14-18-10-12-25(13-11-18)15-19-6-4-3-5-7-19/h3-7,18H,8-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZYIWPSYZASBMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-[(1-benzylpiperidin-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.109609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93222994
• LogD (pH = 7.4): 0.6150516
• Log P: 2.3192916
• 摩尔折射率: 106.9958 cm^3
• 极化性: 40.677673 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7