9-ethyl-3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-9H-carbazole

• ChemBase编号: 587032
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(N3CCOCC3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C24H31N3O/c1-2-27-23-8-4-3-7-21(23)22-16-19(9-10-24(22)27)17-25-11-5-6-20(18-25)26-12-14-28-15-13-26/h3-4,7-10,16,20H,2,5-6,11-15,17-18H2,1H3
• InChIKey: FLMSCWWEWBLSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-9H-carbazole
• IUPAC传统名: 9-ethyl-3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}carbazole
• 别名: 9-ethyl-3-{[3-(4-morpholinyl)-1-piperidinyl]methyl}-9H-carbazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5300257
• LogD (pH = 7.4): 2.0091083
• Log P: 3.8784752
• 摩尔折射率: 115.965 cm^3
• 极化性: 47.483315 Å^3
• 极化表面积: 20.64 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.12
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 3