7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide

• ChemBase编号: 1873
• 分子式: C31H31N5O
• 平均质量: 489.61074
• 单一同位素质量: 489.25286064
• SMILES: CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3ccc(cc3c1)C(=N)N)c1c2cccc1
• Canonical SMILES: CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c1c2cccc1
• InChI: InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)
• InChIKey: DZLGSWPXZYDHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide
• IUPAC传统名: 7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]carbazol-9-yl}methyl)naphthalene-2-carboximidamide
• 别名: Zk-806450

登记号

• PubChem SID: 160965328; 46508622
• PubChem CID: 448062

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6236581
• LogD (pH = 7.4): -0.60908085
• Log P: 4.207071
• 摩尔折射率: 170.1597 cm^3
• 极化性: 60.468067 Å^3
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.12
• LOG S: -4.61
• 溶解度: 1.21e-02 g/l

详细说明

DrugBank - DB02112

Drug information: experimental