N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide

• ChemBase编号: 356540
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cccc(c2)C2CCCNC2)CC1
• InChI: InChI=1S/C22H34N4O/c1-25-10-12-26(13-11-25)17-22(7-8-22)16-24-21(27)19-5-2-4-18(14-19)20-6-3-9-23-15-20/h2,4-5,14,20,23H,3,6-13,15-17H2,1H3,(H,24,27)
• InChIKey: QCDHUBWISYYNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.00613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3224735
• LogD (pH = 7.4): -1.8120553
• Log P: 1.664254
• 摩尔折射率: 111.2688 cm^3
• 极化性: 43.107674 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6