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

• ChemBase编号: 416973
• 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)CCN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-20(17(2)23-22-16)11-14-24(3)21(26)19-9-7-18(8-10-19)15-25-12-5-4-6-13-25/h7-10H,4-6,11-15H2,1-3H3,(H,22,23)
• InChIKey: SURJPPIRBRWWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4645887
• LogD (pH = 7.4): 1.1568955
• Log P: 2.711251
• 摩尔折射率: 108.4107 cm^3
• 极化性: 40.45437 Å^3
• 极化表面积: 52.23 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: 2.18
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6