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

• ChemBase编号: 508425
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(cc[nH]1)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-10-8-20(9-11-21)19-6-2-1-3-7-19)24-15-18-5-4-14-27(16-18)17-22-12-13-25-26-22/h1-3,6-13,18H,4-5,14-17H2,(H,24,28)(H,25,26)
• InChIKey: BLYHDWYOYHRYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.115983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.458489
• LogD (pH = 7.4): 3.0428834
• Log P: 3.3338802
• 摩尔折射率: 113.1174 cm^3
• 极化性: 44.239204 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: 3.31
• LOG S: -4.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6