2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 459260
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H30N4O3/c1-29-20-11-15-8-10-26(13-16(15)12-21(20)30-2)17-5-4-9-27(14-17)23(28)22-18-6-3-7-19(18)24-25-22/h11-12,17H,3-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: UFIZCZDBUQBFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.9411335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8499907
• LogD (pH = 7.4): 2.4041283
• Log P: 2.66628
• 摩尔折射率: 117.2368 cm^3
• 极化性: 43.979424 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.33
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2