2-(2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid

• ChemBase编号: 395803
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1CC(N(C)C)CCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCC(C1)N(C)C)c1cnccn1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)17-4-3-9-24(13-17)12-16-10-15(18-11-21-7-8-22-18)5-6-19(16)27-14-20(25)26/h5-8,10-11,17H,3-4,9,12-14H2,1-2H3,(H,25,26)
• InChIKey: BXOJJGRULGESSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: (2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4-pyrazin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.116824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5443108
• LogD (pH = 7.4): -1.4180422
• Log P: -1.4195472
• 摩尔折射率: 102.8292 cm^3
• 极化性: 41.40619 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.53
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7