4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 715090
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H24N2O4/c1-3-22-11-13-8-12(4-5-15(13)21-2)9-18-7-6-17-14(10-18)16(19)20/h4-5,8,14,17H,3,6-7,9-11H2,1-2H3,(H,19,20)
• InChIKey: WACDGQNGFZMVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-2-carboxylic acid
• 别名: 4-[3-(ethoxymethyl)-4-methoxybenzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.74419576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3438501
• LogD (pH = 7.4): -1.3468926
• Log P: -1.3425112
• 摩尔折射率: 83.9649 cm^3
• 极化性: 32.949463 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.64
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7