2-(2,3-dihydro-1H-inden-1-yl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase编号: 382528
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)CC2CCc3c2cccc3)CC1
• InChI: InChI=1S/C21H31N3O/c1-23-10-12-24(13-11-23)16-21(8-9-21)15-22-20(25)14-18-7-6-17-4-2-3-5-19(17)18/h2-5,18H,6-16H2,1H3,(H,22,25)
• InChIKey: RPSSMWQUQRNDPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.134035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5379608
• LogD (pH = 7.4): 1.2292278
• Log P: 2.242684
• 摩尔折射率: 102.3648 cm^3
• 极化性: 39.9618 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6