2-[2-methyl-3-({[3-(3-oxopiperazin-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 751697
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(c(c2c1cccc2)CNCCCN1CC(=O)NCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCN1CCNC(=O)C1
• InChI: InChI=1S/C19H27N5O2/c1-14-16(11-21-7-4-9-23-10-8-22-19(26)13-23)15-5-2-3-6-17(15)24(14)12-18(20)25/h2-3,5-6,21H,4,7-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: IAINIKJFPZKHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[3-(3-oxopiperazin-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[3-(3-oxopiperazin-1-yl)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[3-(3-oxopiperazin-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.600634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9279146
• LogD (pH = 7.4): -3.0372865
• Log P: -0.4735692
• 摩尔折射率: 102.0647 cm^3
• 极化性: 40.446297 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 8