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

• ChemBase编号: 339102
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CCC(=O)N3CCOCC3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C27H35N3O2/c1-2-30-25-8-4-3-7-23(25)24-18-22(9-11-26(24)30)20-28-13-5-6-21(19-28)10-12-27(31)29-14-16-32-17-15-29/h3-4,7-9,11,18,21H,2,5-6,10,12-17,19-20H2,1H3
• InChIKey: FICMYSZSLCAGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 9-ethyl-3-({3-[3-(4-morpholinyl)-3-oxopropyl]-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): 0.5065512
• LogD (pH = 7.4): 1.9584392
• Log P: 3.8189101
• 摩尔折射率: 129.8313 cm^3
• 极化性: 52.622074 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.4
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5