N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 736593
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-13-17(2)25(23-16)18(3)14-22-21(26)20-9-7-19(8-10-20)15-24-11-5-4-6-12-24/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: SPGBJLUBZHETML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.909897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36067244
• LogD (pH = 7.4): 1.2587094
• Log P: 2.8164124
• 摩尔折射率: 117.8702 cm^3
• 极化性: 40.45572 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6