10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-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: 216981
• 分子式: C31H26N4O2
• 平均质量: 486.56374
• 单一同位素质量: 486.20557609
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H26N4O2/c1-19-8-7-13-26(20(19)2)33-14-16-34(17-15-33)31(37)25-18-24-21-9-5-6-12-27(21)35-29(24)28(32-25)22-10-3-4-11-23(22)30(35)36/h3-13,18H,14-17H2,1-2H3
• InChIKey: CCHYMVQTNYJHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-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: 10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-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: 164272891
• PubChem CID: 16407129

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5476375
• LogD (pH = 7.4): 5.555846
• Log P: 5.555952
• 摩尔折射率: 145.0931 cm^3
• 极化性: 58.110928 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 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