1-(6-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 624412
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1Cc2c(n[nH]c2)CC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C22H27N5O/c1-15-4-5-20-16(9-15)10-17(22(24-20)27-7-2-3-19(28)14-27)12-26-8-6-21-18(13-26)11-23-25-21/h4-5,9-11,19,28H,2-3,6-8,12-14H2,1H3,(H,23,25)
• InChIKey: SWKUASRMEXLMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(6-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-[6-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.523765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5202056
• LogD (pH = 7.4): 2.9758732
• Log P: 3.1620517
• 摩尔折射率: 112.8406 cm^3
• 极化性: 43.429977 Å^3
• 极化表面积: 68.28 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.26
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3