2-[4-(3-chloropyridin-2-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 726957
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: N1(c2ncccc2Cl)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ncccc1Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-13-4-5-15(23-13)12-20-8-9-21(11-14(20)6-10-22)17-16(18)3-2-7-19-17/h2-5,7,14,22H,6,8-12H2,1H3
• InChIKey: NQZJSOYRMGFDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chloropyridin-2-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-chloropyridin-2-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(3-chloro-2-pyridinyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0083305
• LogD (pH = 7.4): 2.227509
• Log P: 2.323145
• 摩尔折射率: 92.4792 cm^3
• 极化性: 35.002945 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.89
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5