3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

• ChemBase编号: 227441
• 分子式: C32H32ClN5O3
• 平均质量: 570.08118
• 单一同位素质量: 569.21936759
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(c2c(OC)cccc2)CC1.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O.Cl
• InChI: InChI=1S/C32H31N5O3.ClH/c1-40-28-13-7-6-12-27(28)34-18-20-35(21-19-34)29(38)15-17-36-26-11-5-3-8-22(26)23-14-16-37-31(30(23)36)33-25-10-4-2-9-24(25)32(37)39;/h2-13H,14-21H2,1H3;1H
• InChIKey: PRYKJNMPLIKFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride
• IUPAC传统名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

登记号

• PubChem SID: 164283351
• PubChem CID: 71754570

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0691876
• LogD (pH = 7.4): 4.0695877
• Log P: 4.069593
• 摩尔折射率: 157.5388 cm^3
• 极化性: 59.344906 Å^3
• 极化表面积: 70.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds