2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

• ChemBase编号: 722921
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H29N3O/c1-21-11-13-22(14-12-21)10-4-9-20-19(23)15-17-8-7-16-5-2-3-6-18(16)17/h2-3,5-6,17H,4,7-15H2,1H3,(H,20,23)
• InChIKey: OBMLGDCKOOXQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.19885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1444007
• LogD (pH = 7.4): 0.60738134
• Log P: 1.7347347
• 摩尔折射率: 95.4077 cm^3
• 极化性: 37.007008 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: 1.35
• LOG S: -2.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6