2-(2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 712227
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1NCCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-21-8-10-23(11-9-21)19(26)16-13-22(7-6-20-16)12-15-4-2-3-5-17(15)27-14-18(24)25/h2-5,16,20H,6-14H2,1H3,(H,24,25)
• InChIKey: CHBUYGOCSVNXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: [2-({3-[(4-methyl-1-piperazinyl)carbonyl]-1-piperazinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.481104
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0263586
• LogD (pH = 7.4): -2.8686006
• Log P: -2.9465091
• 摩尔折射率: 101.3995 cm^3
• 极化性: 39.80492 Å^3
• 极化表面积: 85.35 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: 7
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6