N-methyl-4-(4-methylpiperazin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 817903
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C22H30N4O/c1-17-9-10-23-20(15-17)16-18(2)25(4)22(27)19-5-7-21(8-6-19)26-13-11-24(3)12-14-26/h5-10,15,18H,11-14,16H2,1-4H3
• InChIKey: CZBNOMXDGQONKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylpiperazin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: N-methyl-4-(4-methylpiperazin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54217684
• LogD (pH = 7.4): 2.4584553
• Log P: 2.9816835
• 摩尔折射率: 111.5014 cm^3
• 极化性: 42.135456 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5