1-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl}-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 222790
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)Cc2cc3c(OCCCO3)cc2)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)Cc1ccc2c(c1)OCCCO2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c31-26(8-3-5-21-19-28-23-7-2-1-6-22(21)23)29-11-13-30(14-12-29)27(32)18-20-9-10-24-25(17-20)34-16-4-15-33-24/h1-2,6-7,9-10,17,19,28H,3-5,8,11-16,18H2
• InChIKey: NAANECFJOAOYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl}-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl}-4-(1H-indol-3-yl)butan-1-one

登记号

• PubChem SID: 164278700
• PubChem CID: 45490475

理论计算性质

• Acid pKa: 16.170927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7207482
• LogD (pH = 7.4): 2.720749
• Log P: 2.720749
• 摩尔折射率: 130.1357 cm^3
• 极化性: 51.372673 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds