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

• ChemBase编号: 625721
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(cc(c1)CCN(C(=O)c1ccc(CN2CCCCC2)cc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-22(13-10-18-14-21-23(2)15-18)20(25)19-8-6-17(7-9-19)16-24-11-4-3-5-12-24/h6-9,14-15H,3-5,10-13,16H2,1-2H3
• InChIKey: ZOJNPZHNFBJCMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66855335
• LogD (pH = 7.4): 0.94968164
• Log P: 2.5039954
• 摩尔折射率: 113.8855 cm^3
• 极化性: 38.690273 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.11
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6