4-{[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 594085
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C30H34N6O/c37-30(35-16-4-1-5-17-35)29-26-22-34(21-24-12-15-32-27-11-3-2-10-25(24)27)19-13-28(26)36(33-29)18-7-9-23-8-6-14-31-20-23/h2-3,6,8,10-12,14-15,20H,1,4-5,7,9,13,16-19,21-22H2
• InChIKey: OZLYTZAPKSLCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-({3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4949715
• LogD (pH = 7.4): 3.392168
• Log P: 3.730058
• 摩尔折射率: 157.789 cm^3
• 极化性: 56.827885 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7