9-ethyl-3-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-9H-carbazole

• ChemBase编号: 539688
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(n(c4c3cccc4)CC)cc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H32N6O2/c1-2-32-25-6-4-3-5-22(25)23-17-20(7-8-26(23)32)18-30-11-9-21(10-12-30)33-19-24(28-29-33)27(34)31-13-15-35-16-14-31/h3-8,17,19,21H,2,9-16,18H2,1H3
• InChIKey: NTBINEXILIPBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-9H-carbazole
• IUPAC传统名: 9-ethyl-3-({4-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)carbazole
• 别名: 9-ethyl-3-({4-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-9H-carbazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16809182
• LogD (pH = 7.4): 1.4982331
• Log P: 2.9349754
• 摩尔折射率: 148.0159 cm^3
• 极化性: 54.10706 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.72
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 4