2,3,5,6-tetramethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide

• ChemBase编号: 546351
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2c(C)c(C)cc(c2C)C)CC1
• InChI: InChI=1S/C21H33N3O/c1-15-12-16(2)18(4)19(17(15)3)20(25)22-13-21(6-7-21)14-24-10-8-23(5)9-11-24/h12H,6-11,13-14H2,1-5H3,(H,22,25)
• InChIKey: DGPBAYXHPZYEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• 别名: 2,3,5,6-tetramethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.767123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7542236
• LogD (pH = 7.4): 2.5214067
• Log P: 3.534921
• 摩尔折射率: 106.0896 cm^3
• 极化性: 40.240726 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5