3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid

• ChemBase编号: 191872
• 分子式: C25H29N3O8
• 平均质量: 499.51306
• 单一同位素质量: 499.1954649
• SMILES: c1(c[nH]c2c1cccc2)CN1CCN(C(=O)c2cc(c(c(c2)OC)OC)OC)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(cc(c1OC)OC)C(=O)N1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O4.C2H2O4/c1-28-20-12-16(13-21(29-2)22(20)30-3)23(27)26-10-8-25(9-11-26)15-17-14-24-19-7-5-4-6-18(17)19;3-1(4)2(5)6/h4-7,12-14,24H,8-11,15H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: IMBCNWWXYNRBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid
• IUPAC传统名: 3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid

登记号

• PubChem SID: 164247782
• PubChem CID: 52993729

理论计算性质

• Acid pKa: 15.973106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75999767
• LogD (pH = 7.4): 2.253481
• Log P: 2.468579
• 摩尔折射率: 116.0686 cm^3
• 极化性: 45.513058 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds