N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 371394
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)Cc2c(C)[nH]c3c2c(C)ccc3C)CC1
• InChI: InChI=1S/C23H34N4O/c1-16-5-6-17(2)22-21(16)19(18(3)25-22)13-20(28)24-14-23(7-8-23)15-27-11-9-26(4)10-12-27/h5-6,25H,7-15H2,1-4H3,(H,24,28)
• InChIKey: JQDQFKXXXJBJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.12072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.005922266
• LogD (pH = 7.4): 1.7731106
• Log P: 2.7865667
• 摩尔折射率: 116.2948 cm^3
• 极化性: 45.76144 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 1.69
• LOG S: -3.43
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6