2-(4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 763806
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: c1(CN2CC(N(CC2)C)CO)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C15H21ClN2O4/c1-17-4-5-18(8-13(17)9-19)7-11-6-12(16)2-3-14(11)22-10-15(20)21/h2-3,6,13,19H,4-5,7-10H2,1H3,(H,20,21)
• InChIKey: HOBWPHWMQZWRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2247381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6729455
• LogD (pH = 7.4): -1.7840062
• Log P: -1.6753762
• 摩尔折射率: 83.9659 cm^3
• 极化性: 32.949463 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -4.28
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6