3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

• ChemBase编号: 241094
• 分子式: C16H26ClN3O
• 平均质量: 311.85014
• 单一同位素质量: 311.17644015
• SMILES: n1(nc(cc1)CC1(CC2NC(C1)CC2)O)C1CCCC1.Cl
• Canonical SMILES: OC1(CC2CCC(C1)N2)Cc1ccn(n1)C1CCCC1.Cl
• InChI: InChI=1S/C16H25N3O.ClH/c20-16(9-12-5-6-13(10-16)17-12)11-14-7-8-19(18-14)15-3-1-2-4-15;/h7-8,12-13,15,17,20H,1-6,9-11H2;1H
• InChIKey: HACSISUKADFVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• IUPAC传统名: 3-[(1-cyclopentylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• 别名: 3-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

登记号

• MDL号: MFCD22421811
• PubChem SID: 164297004
• PubChem CID: 71756706

理论计算性质

• Acid pKa: 14.397219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8379341
• LogD (pH = 7.4): -1.5724456
• Log P: 1.3998011
• 摩尔折射率: 89.2951 cm^3
• 极化性: 30.8733 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.606

产品相关信息

• 纯度: 95%