2,6-dihydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide

• ChemBase编号: 619143
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)NCC2(CC2)CN2CCN(CC2)C)c(O)cccc1O
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H25N3O3/c1-19-7-9-20(10-8-19)12-17(5-6-17)11-18-16(23)15-13(21)3-2-4-14(15)22/h2-4,21-22H,5-12H2,1H3,(H,18,23)
• InChIKey: OXAHRJCQVFGPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• 别名: 2,6-dihydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.8399024
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5401396
• LogD (pH = 7.4): 1.1433932
• Log P: 1.4206853
• 摩尔折射率: 89.8866 cm^3
• 极化性: 34.392036 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.15
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5