1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 500792
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H32N4O3/c33-26-22(27(34)30-13-6-1-7-14-30)16-32(19-8-2-3-9-19)17-23(26)28(35)31-15-12-21-20-10-4-5-11-24(20)29-25(21)18-31/h4-5,10-11,16-17,19,29H,1-3,6-9,12-15,18H2
• InChIKey: VXNRBHPHYJWHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-4-one
• 别名: 1-cyclopentyl-3-(1-piperidinylcarbonyl)-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1002967
• LogD (pH = 7.4): 3.1002975
• Log P: 3.1002975
• 摩尔折射率: 135.7323 cm^3
• 极化性: 52.58408 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -7.48
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3