1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase编号: 409743
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cn[nH]2)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,14-22-10-7-17-16(13-22)11-20-21-17)8-4-9-23(18)12-15-5-2-1-3-6-15/h11,15,25H,1-10,12-14H2,(H,20,21)
• InChIKey: HSKDOTRNMVVYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.431169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2235173
• LogD (pH = 7.4): 0.5329756
• Log P: 1.1863005
• 摩尔折射率: 98.5741 cm^3
• 极化性: 37.6943 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.5
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4