5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 217197
• 分子式: C30H23FN4O3
• 平均质量: 506.5270232
• 单一同位素质量: 506.17541884
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)N1CCN(c2ccc(cc2)F)CC1)ccn4)cccc3
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H23FN4O3/c31-19-5-7-20(8-6-19)33-13-15-34(16-14-33)27(36)18-38-21-9-10-26-25(17-21)23-11-12-32-28-22-3-1-2-4-24(22)30(37)35(26)29(23)28/h1-12,17H,13-16,18H2
• InChIKey: LJIKNSUSBLHIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164273107
• PubChem CID: 16407301

理论计算性质

• Acid pKa: 16.562805
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9448943
• LogD (pH = 7.4): 3.948642
• Log P: 3.94869
• 摩尔折射率: 140.8907 cm^3
• 极化性: 56.855644 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds