4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 829950
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C25H29N3O/c1-19-5-2-6-20(15-19)17-26-11-13-27(14-12-26)18-22-16-24(29)28-10-4-8-21-7-3-9-23(22)25(21)28/h2-3,5-7,9,15-16H,4,8,10-14,17-18H2,1H3
• InChIKey: XFKHKEHBXCQLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0163196
• LogD (pH = 7.4): 2.7870054
• Log P: 3.7580497
• 摩尔折射率: 119.7931 cm^3
• 极化性: 45.71328 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.73
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4