6-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 739576
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)CC1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C28H31N5O2/c34-28(18-9-10-23-21(17-18)20-5-1-2-6-22(20)30-23)32-14-11-19(12-15-32)33-26-24(7-3-13-29-26)31-27(33)25-8-4-16-35-25/h3,7,9-10,13,17,19,25,30H,1-2,4-6,8,11-12,14-16H2
• InChIKey: MWRYOIYGQDALEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-({4-[2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}carbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.826763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6226041
• LogD (pH = 7.4): 3.6226509
• Log P: 3.6226513
• 摩尔折射率: 134.8343 cm^3
• 极化性: 53.012028 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -7.7
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3